Chembase list of 866358 unique molecular structures

[4-(diphenylphosphoroso)butyl]diphenylphosphane

$$$$ Data

M. F.

C28H28OP2

Suppliers	Catalog Number
Sigma Aldrich	567108

Database	Data ID
PubChem	4392290

M. W.

442.468842

CAS

85686-00-6

Similarity

N/A

ID: 151702

[3-(diphenylphosphoroso)propyl]diphenylphosphane

$$$$ Data

M. F.

C27H26OP2

Suppliers	Catalog Number
Sigma Aldrich	567116

Database	Data ID
PubChem	3336369

M. W.

428.442262

CAS

85685-99-0

Similarity

N/A

ID: 151703

[2-(diphenylphosphoroso)ethyl]diphenylphosphane

$$$$ Data

M. F.

C26H24OP2

Suppliers	Catalog Number
Sigma Aldrich	567124

Database	Data ID
PubChem	473636

M. W.

414.415682

CAS

984-43-0

Similarity

N/A

ID: 151704

[(diphenylphosphoroso)methyl]diphenylphosphane

$$$$ Data

M. F.

C25H22OP2

Suppliers	Catalog Number
Sigma Aldrich	567132

Database	Data ID
PubChem	303894

M. W.

400.389102

CAS

23176-18-3

Similarity

N/A

ID: 151705

4-(2,5-dimethoxyphenyl)butanoic acid

$$$$ Data

M. F.

C12H16O4

Suppliers	Catalog Number
Sigma Aldrich	569631

Database	Data ID
PubChem	266053

M. W.

224.25304

CAS

1083-11-0

Similarity

N/A

ID: 151706

λ²-iron(2+) ion 3-[cyclopenta-1,4-dien-3-id-1-yl(phenyl)phosphanyl]c...

$$$$ Data

M. F.

C16H13FeP

Suppliers	Catalog Number
Sigma Aldrich	567159

Database	Data ID
PubChem	71311529

M. W.

292.093181

CAS

72954-06-4

Similarity

N/A

ID: 151707

5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-one

$$$$ Data

M. F.

C12H14O3

Suppliers	Catalog Number
Sigma Aldrich	569658

Database	Data ID
PubChem	70546

M. W.

206.23776

CAS

1015-55-0

Similarity

N/A

ID: 151708

4-ethoxy-2-hydroxybenzoic acid

$$$$ Data

M. F.

C9H10O4

Suppliers	Catalog Number
Sigma Aldrich	128104

Database	Data ID
PubChem	82628

M. W.

182.1733

CAS

10435-55-9

Similarity

N/A

ID: 151709

[7-(dihydroxyboranyl)-9,9-dihexyl-9H-fluoren-2-yl]boronic acid

$$$$ Data

M. F.

C25H36B2O4

Suppliers	Catalog Number
Sigma Aldrich	566330

Database	Data ID
PubChem	4524285

M. W.

422.17294

CAS

203927-98-4

Similarity

N/A

ID: 151710

bis(pentafluorophenyl)zinc

$$$$ Data

M. F.

C12F10Zn

Suppliers	Catalog Number
Sigma Aldrich	566748

Database	Data ID
PubChem	3495745

M. W.

399.492432

CAS

1799-90-2

Similarity

N/A

ID: 151711

[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichloro(phenylmethylidene...

$$$$ Data

M. F.

C46H65Cl2N2PRu

Suppliers	Catalog Number
Sigma Aldrich	569747

Database	Data ID
PubChem	11147261

M. W.

848.971461

CAS

246047-72-3

Similarity

N/A

ID: 151712

(2S)-6-({[(2-bromophenyl)methoxy]carbonyl}amino)-2-{[(tert-butoxy)carbonyl]amino...

$$$$ Data

M. F.

C19H27BrN2O6

Suppliers	Catalog Number
Sigma Aldrich	15536

Database	Data ID
PubChem	14217189

M. W.

459.33148

CAS

47592-74-5

Similarity

N/A

ID: 151713

15-tert-butyl-tetradecahydro-1,4,7,10,13-benzopentaoxacyclopentadecane

$$$$ Data

M. F.

C18H34O5

Suppliers	Catalog Number
Sigma Aldrich	19823

Database	Data ID
PubChem	3293438

M. W.

330.45956

CAS

17454-49-8

Similarity

N/A

ID: 151714

dihydrate {[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxy}calcio (2R,3R,...

$$$$ Data

M. F.

C14H30CaO18

Suppliers	Catalog Number
Sigma Aldrich	21160 21155

Database	Data ID
PubChem	16211538

M. W.

526.4552

CAS

10030-53-2

Similarity

N/A

ID: 151715

[(4S,5S)-2,2-dimethyl-5-{[(4-methylbenzenesulfonyl)oxy]methyl}-1,3-dioxolan-4-yl...

$$$$ Data

M. F.

C21H26O8S2

Suppliers	Catalog Number
Sigma Aldrich	226297 43880

Database	Data ID
PubChem	97439

M. W.

470.55634

CAS

37002-45-2

Similarity

N/A

ID: 151716

2-benzylaniline

$$$$ Data

M. F.

C13H13N

Suppliers	Catalog Number
Sigma Aldrich	235350 07942
Enamine	EN300-20540

Database	Data ID
PubChem	119805

M. W.

183.24902

CAS

28059-64-5

Similarity

N/A

ID: 151717

trifluoroacetic acid amine

$$$$ Data

M. F.

C2H4F3NO2

Suppliers	Catalog Number
Sigma Aldrich	238732 17839 89895

Database	Data ID
PubChem	12135446

M. W.

131.0538696

CAS

3336-58-1

Similarity

N/A

ID: 151718

2-[4-(cyanomethyl)-5-[(2-ethylhexyl)oxy]-2-methoxyphenyl]acetonitrile

$$$$ Data

M. F.

C19H26N2O2

Suppliers	Catalog Number
Sigma Aldrich	560642
Alfa Aesar	H51040

Database	Data ID
PubChem	4115353

M. W.

314.42194

CAS

213749-91-8

Similarity

N/A

ID: 151719

2-[4-(cyanomethyl)-5-[(3,7-dimethyloctyl)oxy]-2-methoxyphenyl]acetonitrile

$$$$ Data

M. F.

C21H30N2O2

Suppliers	Catalog Number
Sigma Aldrich	560669

Database	Data ID
PubChem	3301398

M. W.

342.4751

CAS

320580-51-6

Similarity

N/A

ID: 151720

2-[4-(cyanomethyl)-2,5-bis[(3,7-dimethyloctyl)oxy]phenyl]acetonitrile

$$$$ Data

M. F.

C30H48N2O2

Suppliers	Catalog Number
Sigma Aldrich	560677

Database	Data ID
PubChem	5060018

M. W.

468.71432

CAS

480438-86-6

Similarity

N/A

ID: 151721

2-(4-isocyanatophenyl)acetonitrile

$$$$ Data

M. F.

C9H6N2O

Suppliers	Catalog Number
Sigma Aldrich	569070

Database	Data ID
PubChem	4601835

M. W.

158.15674

CAS

59513-89-2

Similarity

N/A

ID: 151722

(4-isocyanatophenyl)(phenyl)methanone

$$$$ Data

M. F.

C14H9NO2

Suppliers	Catalog Number
Sigma Aldrich	569089

Database	Data ID
PubChem	301077

M. W.

223.22676

CAS

63648-38-4

Similarity

N/A

ID: 151723

4-bromo-2-ethyl-1-isocyanatobenzene

$$$$ Data

M. F.

C9H8BrNO

Suppliers	Catalog Number
Sigma Aldrich	569097

Database	Data ID
PubChem	4426496

M. W.

226.06992

CAS

480439-24-5

Similarity

N/A

ID: 151724

(2S)-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.0⁵,^1...

$$$$ Data

M. F.

C13H9F2NO4

Suppliers	Catalog Number
Sigma Aldrich	570877
Alfa Aesar	H54086
TRC	L360250

Database	Data ID
PubChem	688333

M. W.

281.2116664

CAS

100986-89-8

Similarity

N/A

ID: 151725

2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethan-1-ol

$$$$ Data

M. F.

C7H14O3

Suppliers	Catalog Number
Sigma Aldrich	571326

Database	Data ID
PubChem	11051805

M. W.

146.18426

CAS

32233-43-5

Similarity

N/A

ID: 151726

2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethan-1-ol

$$$$ Data

M. F.

C7H14O3

Suppliers	Catalog Number
Sigma Aldrich	571466
Enamine	EN300-88568

Database	Data ID
PubChem	4219754

M. W.

146.18426

CAS

5754-34-7

Similarity

N/A

ID: 151727

1-(bromomethyl)-3,5-di-tert-butylbenzene

$$$$ Data

M. F.

C15H23Br

Suppliers	Catalog Number
Sigma Aldrich	571474
Chemik	CHB00401
A&J Pharmtech	AJA-O4762

Database	Data ID
PubChem	4447507

M. W.

283.24712

CAS

62938-08-3

Similarity

N/A

ID: 151728

3-amino-5-(methylsulfanyl)pentanoic acid

$$$$ Data

M. F.

C6H13NO2S

Suppliers	Catalog Number
Sigma Aldrich	90205

Database	Data ID
PubChem	4124656

M. W.

163.23792

CAS

158570-14-0

Similarity

N/A

ID: 151729

4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimid...

$$$$ Data

M. F.

C9H15N3O5

Suppliers	Catalog Number
Sigma Aldrich	854980

Database	Data ID
PubChem	2724355

M. W.

245.2325

CAS

652157-52-3

Similarity

N/A

ID: 151730

1-(4-tert-butylphenyl)-4-chlorobutan-1-one

$$$$ Data

M. F.

C14H19ClO

Suppliers	Catalog Number
Sigma Aldrich	B91404
Alfa Aesar	L12497

Database	Data ID
PubChem	2723694

M. W.

238.75306

CAS

43076-61-5

Similarity

N/A

ID: 151731

dicyclohexylmethanone

$$$$ Data

M. F.

C13H22O

Suppliers	Catalog Number
Sigma Aldrich	D80401
TRC	D438870

Database	Data ID
PubChem	8403

M. W.

194.31318

CAS

119-60-8

Similarity

N/A

ID: 151732

1-methoxybuta-1,3-diene

$$$$ Data

M. F.

C5H8O

Suppliers	Catalog Number
Sigma Aldrich	M12002

Database	Data ID
PubChem	5462719

M. W.

84.11642

CAS

3036-66-6

Similarity

N/A

ID: 151733

[(4-chlorophenyl)methylidene](trimethylsilyl)amine

$$$$ Data

M. F.

C10H14ClNSi

Suppliers	Catalog Number
Sigma Aldrich	704644

Database	Data ID
PubChem	10932749

M. W.

211.76336

CAS

85654-07-5

Similarity

N/A

ID: 151734

$$$$ Data

M. F.

C11H14BrO2

Suppliers	Catalog Number
Sigma Aldrich	564869

Database	Data ID
PubChem	3605361

M. W.

258.13166

CAS

Similarity

N/A

ID: 151735

$$$$ Data

M. F.

C10H20NO

Suppliers	Catalog Number
Sigma Aldrich	566098

Database	Data ID
PubChem	5074768

M. W.

170.2719

CAS

Similarity

N/A

ID: 151736

$$$$ Data

M. F.

C9H19ClN3

Suppliers	Catalog Number
Sigma Aldrich	567256 567248

Database	Data ID
PubChem	16217232

M. W.

204.72026

CAS

Similarity

N/A

ID: 151737

2-fluoro-4-iodo-1-isocyanatobenzene

$$$$ Data

M. F.

C7H3FINO

Suppliers	Catalog Number
Sigma Aldrich	569046

Database	Data ID
PubChem	4613277

M. W.

263.0076932

CAS

139072-17-6

Similarity

N/A

ID: 151738

$$$$ Data

M. F.

C4H11ClNO2

Suppliers	Catalog Number
Sigma Aldrich	568767

Database	Data ID
PubChem	57476649

M. W.

140.58864

CAS

Similarity

N/A

ID: 151739

1-isocyanato-4-pentylbenzene

$$$$ Data

M. F.

C12H15NO

Suppliers	Catalog Number
Sigma Aldrich	569208

Database	Data ID
PubChem	5238587

M. W.

189.2536

CAS

121503-84-2

Similarity

N/A

ID: 151740

3-methylbuta-1,2-diene

$$$$ Data

M. F.

C5H8

Suppliers	Catalog Number
Sigma Aldrich	110930 65960
Alfa Aesar	L10159

Database	Data ID
PubChem	11714

M. W.

68.11702

CAS

598-25-4

Similarity

N/A

ID: 151741

N,N,3-trimethyl-4-(2-phenyldiazen-1-yl)aniline

$$$$ Data

M. F.

C15H17N3

Suppliers	Catalog Number
Sigma Aldrich	130435

Database	Data ID
PubChem	5916

M. W.

239.31558

CAS

54-88-6

Similarity

N/A

ID: 151742

(3R,5S,7s)-adamantan-1-amine

$$$$ Data

M. F.

C10H17N

Suppliers	Catalog Number
Sigma Aldrich	138576 06649

Database	Data ID
PubChem	2130

M. W.

151.24868

CAS

768-94-5

Similarity

N/A

ID: 151743

5-nitrofuran-2-carboxylic acid

$$$$ Data

M. F.

C5H3NO5

Suppliers	Catalog Number
Sigma Aldrich	155713 73327
Alfa Aesar	A10597

Database	Data ID
PubChem	12577

M. W.

157.08102

CAS

645-12-5

Similarity

N/A

ID: 151744

cyclohexanecarbonyl chloride

$$$$ Data

M. F.

C7H11ClO

Suppliers	Catalog Number
Sigma Aldrich	156965 28955
Alfa Aesar	A19824

Database	Data ID
PubChem	75938

M. W.

146.61464

CAS

2719-27-9

Similarity

N/A

ID: 151745

bromo(2,3-dimethylphenyl)magnesium

$$$$ Data

M. F.

C8H9BrMg

Suppliers	Catalog Number
Sigma Aldrich	563757
Alfa Aesar	H54871

Database	Data ID
PubChem	11138343

M. W.

209.36606

CAS

134640-85-0

Similarity

N/A

ID: 151746

bromo(2,5-dimethylphenyl)magnesium

$$$$ Data

M. F.

C8H9BrMg

Suppliers	Catalog Number
Sigma Aldrich	563765
Alfa Aesar	H54073

Database	Data ID
PubChem	10976718

M. W.

209.36606

CAS

30897-86-0

Similarity

N/A

ID: 151747

chloro[(4-methylphenyl)methyl]magnesium

$$$$ Data

M. F.

C8H9ClMg

Suppliers	Catalog Number
Sigma Aldrich	563773
Alfa Aesar	H54505

Database	Data ID
PubChem	11298156

M. W.

164.91506

CAS

29875-07-8

Similarity

N/A

ID: 151748

2,4-diisothiocyanato-1-methylbenzene

$$$$ Data

M. F.

C9H6N2S2

Suppliers	Catalog Number
Sigma Aldrich	568929

Database	Data ID
PubChem	21008

M. W.

206.28734

CAS

4891-66-1

Similarity

N/A

ID: 151749

bromo(4-methoxy-3,5-dimethylphenyl)magnesium

$$$$ Data

M. F.

C9H11BrMgO

Suppliers	Catalog Number
Sigma Aldrich	563781
Alfa Aesar	H54781

Database	Data ID
PubChem	12914311

M. W.

239.39204

CAS

185416-17-5

Similarity

N/A

ID: 151750

1,3-diisothiocyanatobenzene

$$$$ Data

M. F.

C8H4N2S2

Suppliers	Catalog Number
Sigma Aldrich	568937

Database	Data ID
PubChem	18404

M. W.

192.26076

CAS

3125-77-7

Similarity

N/A

Part I: Carbon
- I.1: Carbon-Carbon Bonds
- I.1.1 Alkanes
- Primary carbon
- Secondary carbon
- Tertiary carbon
- Quaternary carbon
- I.1.2 C-C double and Triple Bonds
- Alkene
- Alkyne
- Allene
- I.2: One Carbon-Hetero Bond
- I.2.1 Alkyl Halogenides
- Alkylchloride
- Alkylfluoride
- Alkylbromide
- Alkyliodide
- I.2.2 Alcohols and Ethers
- Alcohol
- Primary alcohol
- Secondary alcohol
- Tertiary alcohol
- Dialkylether
- Dialkylthioether
- Alkylarylether
- Diarylether
- Alkylarylthioether
- Diarylthioether
- Oxonium
- I.2.3 Amines
- Amine
- Primary aliphatic amine
- Secondary aliphatic amine
- Tertiary aliphatic amine
- Quaternary aliphatic ammonium
- Primary aromatic amine
- Secondary aromatic amine
- Tertiary aromatic amine
- Quaternary aromatic ammonium
- Secondary mixed amine
- Tertiary mixed amine
- Quaternary mixed ammonium
- Ammonium
- I.2.4 Others
- Alkylthiol
- Dialkylthioether
- Alkylarylthioether
- Disulfide
- 1,2-Aminoalcohol
- 1,2-Diol
- 1,1-Diol
- Hydroperoxide
- Peroxo
- Organolithium compounds
- Organomagnesium compounds
- Organometallic compounds
- I.3: Two Carbon-Hetero Bonds (Carbonyl and Derivatives)
- I.3.1 Double Bond to Hetero
- Aldehyde
- Ketone
- Thioaldehyde
- Thioketone
- Imine
- Immonium
- Oxime
- Oximether
- I.3.2. Two Single Bonds to Hetero
- Acetal
- Hemiacetal
- Aminal
- Hemiaminal
- Thioacetal
- Thiohemiacetal
- Halogen acetal like
- Acetal like
- Halogenmethylen ester and similar
- NOS methylen ester and similar
- Hetero methylen ester and similar
- Cyanhydrine
- I.3.3 Single Bond to Hetero, C=C Double Bond (Enols and Similar)
- Chloroalkene
- Fluoroalkene
- Bromoalkene
- Iodoalkene
- Enol
- Endiol
- Enolether
- Enolester
- Enamine
- Thioenol
- Thioenolether
- I.4: Three Carbon-Hetero Bonds (Carboxyl and Derivatives)
- Acylchloride
- Acylfluoride
- Acylbromide
- Acyliodide
- Acylhalide
- Carboxylic acid
- Carboxylic ester
- Lactone
- Carboxylic anhydride
- Carboxylic acid derivative
- Carbothioic acid
- Carbothioic S ester
- Carbothioic S lactone
- Carbothioic O ester
- Carbothioic O lactone
- Carbothioic halide
- Carbodithioic acid
- Carbodithioic ester
- Carbodithiolactone
- Amide
- Primary amide
- Secondary amide
- Tertiary amide
- Lactam
- Alkyl imide
- N hetero imide
- Imide acidic
- Thioamide
- Thiolactam
- Oximester
- Amidine
- Hydroxamic acid
- Hydroxamic acid ester
- Imidoacid
- Imidoacid cyclic
- Imidoester
- Imidolactone
- Imidothioacid
- Imidothioacid cyclic
- Imidothioester
- Imidothiolactone
- Amidine
- Imidolactam
- Imidoylhalide
- Imidoylhalide cyclic
- Amidrazone
- Alpha aminoacid
- Alpha hydroxyacid
- Peptide middle
- Peptide C term
- Peptide N term
- Carboxylic orthoester
- Ketene
- Ketenacetal
- Nitrile
- Isonitrile
- Vinylogous carbonyl or carboxyl derivative
- Vinylogous acid
- Vinylogous ester
- Vinylogous amide
- Vinylogous halide
- I.5: Four Carbon-Hetero Bonds (Carbonic Acid and Derivatives)
- Carbonic acid dieester
- Carbonic acid esterhalide
- Carbonic acid monoester
- Carbonic acid derivatives
- Thiocarbonic acid dieester
- Thiocarbonic acid esterhalide
- Thiocarbonic acid monoester
- Urea
- Thiourea
- Isourea
- Isothiourea
- Guanidine
- Carbaminic acid
- Urethan(Carbamate ester)
- Biuret
- Semicarbazide
- Carbazide
- Semicarbazone
- Carbazone
- Thiosemicarbazide
- Thiocarbazide
- Thiosemicarbazone
- Thiocarbazone
- Isocyanate
- Cyanate
- Isothiocyanate
- Thiocyanate
- Carbodiimide
- Orthocarbonic derivatives
- I.6 Aromatics
- Phenol
- 1,2-Diphenol
- Arylchloride
- Arylfluoride
- Arylbromide
- Aryliodide
- Arylthiol
- Iminoarene
- Oxoarene
- Thioarene
- Hetero N basic H
- Hetero N basic no H
- Hetero N nonbasic
- Hetero O
- Hetero S
- Heteroaromatic
Part II: N, S, P, Si, B
- II.1 Nitrogen
- Nitrite
- Thionitrite
- Nitrate
- Nitro
- Nitroso
- Azide
- Acylazide
- Diazo
- Diazonium
- Nitrosamine
- Nitrosamide
- N-Oxide
- Hydrazine
- Hydrazone
- Hydroxylamine
- II.2 Sulfur
- Sulfon
- Sulfoxide
- Sulfonium
- Sulfuric acid
- Sulfuric monoester
- Sulfuric diester
- Sulfuric monoamide
- Sulfuric diamide
- Sulfuric esteramide
- Sulfuric derivative
- Sulfonic acid
- Sulfonamide
- Sulfonic ester
- Sulfonic halide
- Sulfonic derivative
- Sulfinic acid
- Sulfinic amide
- Sulfinic ester
- Sulfinic halide
- Sulfinic derivative
- Sulfenic acid
- Sulfenic amide
- Sulfenic ester
- Sulfenic halide
- Sulfenic derivative
- II.3 Phosphorous
- Phosphine
- Phosphine oxide
- Phosphonium
- Phosphorylen
- Phosphonic acid
- Phosphonic monoester
- Phosphonic diester
- Phosphonic monoamide
- Phosphonic diamide
- Phosphonic esteramide
- Phosphonic acid derivative
- Phosphoric acid
- Phosphoric monoester
- Phosphoric diester
- Phosphoric triester
- Phosphoric monoamide
- Phosphoric diamide
- Phosphoric triamide
- Phosphoric monoestermonoamide
- Phosphoric diestermonoamide
- Phosphoric monoesterdiamide
- Phosphoric acid derivative
- Phosphinic acid
- Phosphinic ester
- Phosphinic amide
- Phosphinic acid derivative
- Phosphonous acid
- Phosphonous monoester
- Phosphonous diester
- Phosphonous monoamide
- Phosphonous diamide
- Phosphonous esteramide
- Phosphonous derivatives
- Phosphinous acid
- Phosphinous ester
- Phosphinous amide
- Phosphinous derivatives
- II.4 Silicon
- Quart silane
- Non-quart silane
- Silylmonohalide
- Het trialkylsilane
- Dihet dialkylsilane
- Trihet alkylsilane
- Silicic acid derivative
- II.5 Boron
- Trialkylborane
- Boric acid derivatives
- Boronic acid derivative
- Borohydride
- Quaternary boron
Part III: Some Special Patterns
- III.1 Chains
- III.2 Rings
- Aromatic
- Heterocyclic
- Epoxide
- NH aziridine
- Spiro
- Annelated rings
- Bridged rings
- III.3 Sugars and Nucleosides/Nucleotides, Steroids
- Sugar pattern 1
- Sugar pattern 2
- Sugar pattern combi
- Sugar pattern 2 reducing
- Sugar pattern 2 alpha
- Sugar pattern 2 beta
- III.4 Everything else...
- Conjugated double bond
- Conjugated tripple bond
- Cis double bond
- Trans double bond
- Mixed anhydrides
- Halogen on hetero
- Halogen multi subst
- Trifluoromethyl
- C ONS bond
- Charged
- Anion
- Kation
- Salt
- 1,3-Tautomerizable
- 1,5-Tautomerizable
- Rotatable bond
- Michael acceptor
- Dicarbodiazene
- CH-acidic
- CH-acidic strong
- Chiral center specified