Chembase list of 866358 unique molecular structures

dicyclohexyl[4-(dicyclohexylphosphanyl)butyl]phosphane

$$$$ Data

M. F.

C28H52P2

Suppliers	Catalog Number
Sigma Aldrich	440426

Database	Data ID
PubChem	632628

M. W.

450.660002

CAS

65038-36-0

Similarity

N/A

ID: 148202

erbium(3+) ion triperchlorate

$$$$ Data

M. F.

Cl3ErO12

Suppliers	Catalog Number
Sigma Aldrich	444111
Alfa Aesar	40576

Database	Data ID
PubChem	15335705

M. W.

465.6108

CAS

14692-15-0

Similarity

N/A

ID: 148203

N,N-bis(propan-2-yl)benzamide

$$$$ Data

M. F.

C13H19NO

Suppliers	Catalog Number
Sigma Aldrich	455725
Alfa Aesar	B22918

Database	Data ID
PubChem	88516

M. W.

205.29606

CAS

20383-28-2

Similarity

N/A

ID: 148204

triphenyl(pyridin-2-ylmethyl)phosphanium chloride hydrochloride

$$$$ Data

M. F.

C24H22Cl2NP

Suppliers	Catalog Number
Sigma Aldrich	462136
Alfa Aesar	H55040

Database	Data ID
PubChem	16213046

M. W.

426.317941

CAS

99662-46-1

Similarity

N/A

ID: 148205

dicopper(2+) ion pentahydrate tetranitrate

$$$$ Data

M. F.

Cu2H10N4O17

Suppliers	Catalog Number
Sigma Aldrich	467855 12837 31288 (more...)

Database	Data ID
PubChem	167780

M. W.

465.188

CAS

19004-19-4

Similarity

N/A

ID: 148206

triethoxy(oxo)vanadium

$$$$ Data

M. F.

C6H15O4V

Suppliers	Catalog Number
Sigma Aldrich	470775

Database	Data ID
PubChem	74312

M. W.

202.1224

CAS

1686-22-2

Similarity

N/A

ID: 148207

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

$$$$ Data

M. F.

C11H15FO2

Suppliers	Catalog Number
Sigma Aldrich	472026 46465

Database	Data ID
PubChem	64433

M. W.

198.2340032

CAS

62087-82-5

Similarity

N/A

ID: 148208

4-chlorobutyl acetate

$$$$ Data

M. F.

C6H11ClO2

Suppliers	Catalog Number
Sigma Aldrich	C29207
Alfa Aesar	B22582
Enamine	EN300-66013

Database	Data ID
PubChem	23399

M. W.

150.60334

CAS

6962-92-1

Similarity

N/A

ID: 148209

ethyl 2-cyano-3-(1H-indol-3-yl)prop-2-enoate

$$$$ Data

M. F.

C14H12N2O2

Suppliers	Catalog Number
Sigma Aldrich	E18905

Database	Data ID
PubChem	1551277

M. W.

240.25728

CAS

62309-96-0

Similarity

N/A

ID: 148210

5-methoxy-5-oxopentanoic acid

$$$$ Data More

M. F.

C6H10O4

Suppliers	Catalog Number
Sigma Aldrich	M47353 49734
Alfa Aesar	L09196
Enamine	EN300-35492

Database	Data ID
PubChem	73917

M. W.

146.1412

CAS

1501-27-5

Similarity

N/A

ID: 148211

(1s,4s)-7-oxabicyclo[2.2.1]heptane

$$$$ Data

M. F.

C6H10O

Suppliers	Catalog Number
Sigma Aldrich	O8704

Database	Data ID
PubChem	9234

M. W.

98.143

CAS

279-49-2

Similarity

N/A

ID: 148212

2-[1-(2-phenylhydrazin-1-ylidene)ethyl]aniline

$$$$ Data

M. F.

C14H15N3

Suppliers	Catalog Number
Sigma Aldrich	458163

Database	Data ID
PubChem	9654732

M. W.

225.289

CAS

40754-13-0

Similarity

N/A

ID: 148213

1-methyl-4-(prop-1-en-2-yl)benzene

$$$$ Data

M. F.

C10H12

Suppliers	Catalog Number
Sigma Aldrich	W314404
Alfa Aesar	H31739

Database	Data ID
PubChem	62385

M. W.

132.20228

CAS

1195-32-0

Similarity

N/A

ID: 148214

3,5-dimethylcyclopentane-1,2-dione

$$$$ Data

M. F.

C7H10O2

Suppliers	Catalog Number
Sigma Aldrich	W326909

Database	Data ID
PubChem	61634

M. W.

126.1531

CAS

13494-07-0

Similarity

N/A

ID: 148215

2-{2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yloxy}ethan-1-ol

$$$$ Data

M. F.

C8H17NO5Si

Suppliers	Catalog Number
Sigma Aldrich	477273

Database	Data ID
PubChem	4409394

M. W.

235.30978

CAS

56929-77-2

Similarity

N/A

ID: 148216

pentamethylcyclopenta-2,4-dien-1-ide; trichlorohafniumylium

$$$$

M. F.

C10H15Cl3Hf

Suppliers	Catalog Number
Sigma Aldrich	481211

Database

Data ID

M. W.

420.0751

CAS

75181-08-7

Similarity

N/A

ID: 148217

(potassioselanyl)carbonitrile

$$$$ Data

M. F.

CKNSe

Suppliers	Catalog Number
Sigma Aldrich	216186 483699

Database	Data ID
PubChem	4178000

M. W.

144.0757

CAS

3425-46-5

Similarity

N/A

ID: 148218

(1-¹⁵N)pyridine

$$$$ Data

M. F.

C5H5N

Suppliers	Catalog Number
Sigma Aldrich	486183

Database	Data ID
PubChem	12196969

M. W.

80.0933089

CAS

34322-45-7

Similarity

N/A

ID: 148219

1-(difluoromethoxy)-4-isocyanatobenzene

$$$$ Data

M. F.

C8H5F2NO2

Suppliers	Catalog Number
Sigma Aldrich	487295

Database	Data ID
PubChem	2733371

M. W.

185.1276064

CAS

58417-15-5

Similarity

N/A

ID: 148220

(²H₇)butanoic acid

$$$$ Data

M. F.

C4H8O2

Suppliers	Catalog Number
Sigma Aldrich	488399

Database	Data ID
PubChem	12216213

M. W.

88.10512

CAS

73607-83-7

Similarity

N/A

ID: 148221

(²H₈)propane

$$$$ Data

M. F.

C3H8

Suppliers	Catalog Number
Sigma Aldrich	490601

Database	Data ID
PubChem	137750

M. W.

44.09562

CAS

2875-94-7

Similarity

N/A

ID: 148222

(1,2-¹³C₂)acetyl bromide

$$$$ Data

M. F.

C2H3BrO

Suppliers	Catalog Number
Sigma Aldrich	491713

Database	Data ID
PubChem	12236047

M. W.

124.93392968

CAS

113638-93-0

Similarity

N/A

ID: 148223

chloro[(pentafluorophenyl)methyl]zinc

$$$$ Data

M. F.

C7H2ClF5Zn

Suppliers	Catalog Number
Sigma Aldrich	499064

Database	Data ID
PubChem	4156823

M. W.

281.915796

CAS

308796-02-3

Similarity

N/A

ID: 148224

1-bromo-4-(isocyanatomethyl)benzene

$$$$ Data

M. F.

C8H6BrNO

Suppliers	Catalog Number
Sigma Aldrich	511803

Database	Data ID
PubChem	4374617

M. W.

212.04334

CAS

302912-23-8

Similarity

N/A

ID: 148225

(2-methylbut-3-yn-2-yl)(2-methylbutan-2-yl)amine

$$$$ Data

M. F.

C10H19N

Suppliers	Catalog Number
Sigma Aldrich	514934

Database	Data ID
PubChem	547435

M. W.

153.26456

CAS

2978-40-7

Similarity

N/A

ID: 148226

2-(2-{2-[4-(dimethylamino)phenyl]ethenyl}-6-methyl-4H-pyran-4-ylidene)propanedin...

$$$$ Data

M. F.

C19H17N3O

Suppliers	Catalog Number
Sigma Aldrich	410497

Database	Data ID
PubChem	688222

M. W.

303.35778

CAS

51325-91-8

Similarity

N/A

ID: 148227

trichloro(4-methylphenyl)silane

$$$$ Data

M. F.

C7H7Cl3Si

Suppliers	Catalog Number
Sigma Aldrich	419354
Alfa Aesar	B21728

Database	Data ID
PubChem	69697

M. W.

225.57498

CAS

701-35-9

Similarity

N/A

ID: 148228

tert-butyl N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]carbamate

$$$$ Data

M. F.

C14H27NO3

Suppliers	Catalog Number
Sigma Aldrich	421693

Database	Data ID
PubChem	11043405

M. W.

257.36908

CAS

103322-56-1

Similarity

N/A

ID: 148229

(2S)-2-hydroxypropanamide

$$$$ Data

M. F.

C3H7NO2

Suppliers	Catalog Number
Sigma Aldrich	436828
Bide Pharmatech	BD48145

Database	Data ID
PubChem	1530235

M. W.

89.09318

CAS

89673-71-2

Similarity

N/A

ID: 148230

(4aR,6S,7R,8R,8aS)-6-phenoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8...

$$$$ Data

M. F.

C19H20O6

Suppliers	Catalog Number
Sigma Aldrich	439258

Database	Data ID
PubChem	16212869

M. W.

344.3585

CAS

75829-66-2

Similarity

N/A

ID: 148231

1-isocyanato-3,5-dinitrobenzene

$$$$ Data

M. F.

C7H3N3O5

Suppliers	Catalog Number
Sigma Aldrich	440450 42220

Database	Data ID
PubChem	194087

M. W.

209.11582

CAS

59776-60-2

Similarity

N/A

ID: 148232

scandium(3+) ion triperchlorate

$$$$ Data

M. F.

Cl3O12Sc

Suppliers	Catalog Number
Sigma Aldrich	444146
Alfa Aesar	40579

Database	Data ID
PubChem	11013318

M. W.

343.30771

CAS

14066-05-8

Similarity

N/A

ID: 148233

bis(butan-2-yl)amine

$$$$ Data

M. F.

C8H19N

Suppliers	Catalog Number
Sigma Aldrich	307351
Alfa Aesar	B25690

Database	Data ID
PubChem	12277

M. W.

129.24316

CAS

626-23-3

Similarity

N/A

ID: 148234

sodium 2,2-dimethylpropanoate hydrate

$$$$ Data

M. F.

C5H11NaO3

Suppliers	Catalog Number
Sigma Aldrich	309591

Database	Data ID
PubChem	23666172

M. W.

142.12881

CAS

143174-36-1

Similarity

N/A

ID: 148235

2,2-dihydroxy-1H,2H,3H-cyclopenta[b]naphthalene-1,3-dione

$$$$ Data

M. F.

C13H8O4

Suppliers	Catalog Number
Sigma Aldrich	310786

Database	Data ID
PubChem	181585

M. W.

228.20022

CAS

38627-57-5

Similarity

N/A

ID: 148236

lithium(1+) ion methyllithium iodide

$$$$ Data

M. F.

CH3ILi2

Suppliers	Catalog Number
Sigma Aldrich	316768

Database	Data ID
PubChem	23681142

M. W.

155.82099

CAS

Similarity

N/A

ID: 148237

potassium trimethylsilanolate

$$$$ Data

M. F.

C3H9KOSi

Suppliers	Catalog Number
Sigma Aldrich	324868 60607

Database	Data ID
PubChem	23668039

M. W.

128.28676

CAS

10519-96-7

Similarity

N/A

ID: 148238

1-chloro-2-methylbutane

$$$$ Data

M. F.

C5H11Cl

Suppliers	Catalog Number
Sigma Aldrich	473324
Enamine	EN300-60819

Database	Data ID
PubChem	12015

M. W.

106.59384

CAS

616-13-7

Similarity

N/A

ID: 148239

1,2-bis(¹³C)methylbenzene

$$$$ Data

M. F.

C8H10

Suppliers	Catalog Number
Sigma Aldrich	485136

Database	Data ID
PubChem	12205475

M. W.

108.15030968

CAS

116599-62-3

Similarity

N/A

ID: 148240

1-(4-methylbenzenesulfonyl)azetidine

$$$$ Data

M. F.

C10H13NO2S

Suppliers	Catalog Number
Sigma Aldrich	367826 89809

Database	Data ID
PubChem	285929

M. W.

211.28072

CAS

7730-45-2

Similarity

N/A

ID: 148241

2,2,6,6-tetramethyl-5-({[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]strontio}o...

$$$$ Data

M. F.

C22H42O6Sr

Suppliers	Catalog Number
Sigma Aldrich	373818

Database	Data ID
PubChem	71311334

M. W.

490.18528

CAS

314075-42-8

Similarity

N/A

ID: 148242

trimethyl(prop-1-en-2-yloxy)silane

$$$$ Data

M. F.

C6H14OSi

Suppliers	Catalog Number
Sigma Aldrich	376078 59275

Database	Data ID
PubChem	74599

M. W.

130.26026

CAS

1833-53-0

Similarity

N/A

ID: 148243

2-hydroxypropanoic acid amine

$$$$ Data

M. F.

C3H9NO3

Suppliers	Catalog Number
Sigma Aldrich	377228

Database	Data ID
PubChem	10129918

M. W.

107.10846

CAS

515-98-0

Similarity

N/A

ID: 148244

bis(3-methoxyphenyl)ethane-1,2-dione

$$$$ Data

M. F.

C16H14O4

Suppliers	Catalog Number
Sigma Aldrich	381802
Alfa Aesar	L11564

Database	Data ID
PubChem	123493

M. W.

270.27996

CAS

40101-17-5

Similarity

N/A

ID: 148245

2-hydroxy-5-sulfobenzoic acid hydrate

$$$$ Data

M. F.

C7H8O7S

Suppliers	Catalog Number
Sigma Aldrich	390275

Database	Data ID
PubChem	665025

M. W.

236.19922

CAS

304851-84-1

Similarity

N/A

ID: 148246

1-bromopyrene

$$$$ Data

M. F.

C16H9Br

Suppliers	Catalog Number
Sigma Aldrich	391573
Alfa Aesar	18280

Database	Data ID
PubChem	159627

M. W.

281.14666

CAS

1714-29-0

Similarity

N/A

ID: 148247

1-methylcyclohex-2-ene-1-carboxylic acid

$$$$ Data

M. F.

C8H12O2

Suppliers	Catalog Number
Sigma Aldrich	392790

Database	Data ID
PubChem	3427459

M. W.

140.17968

CAS

64326-19-8

Similarity

N/A

ID: 148248

2-amino-3,5-dibromobenzaldehyde

$$$$ Data

M. F.

C7H5Br2NO

Suppliers	Catalog Number
Sigma Aldrich	463469
TRC	A604610

Database	Data ID
PubChem	688305

M. W.

278.9287

CAS

50910-55-9

Similarity

N/A

ID: 148249

triiodogadolinium

$$$$ Data

M. F.

GdI3

Suppliers	Catalog Number
Sigma Aldrich	466298

Database	Data ID
PubChem	83588

M. W.

537.96341

CAS

13572-98-0

Similarity

N/A

ID: 148250

tripropyl stiborite

$$$$ Data

M. F.

C9H21O3Sb

Suppliers	Catalog Number
Sigma Aldrich	470724

Database	Data ID
PubChem	16685265

M. W.

299.02124

CAS

4292-34-6

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