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222400-03-5 molecular structure
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bis(λ2-cobalt(2+) ion) bis(3-[(4S)-4-(propan-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-2,4-dien-1-ide) diacetylcyclodipalladoxane-1,3-diium bis(tetraphenylcyclobut-3-ene-1,2-diide)

ChemBase ID: 140569
Molecular Formular: C82H74Co2N2O6Pd2
Molecular Mass: 1514.18116
Monoisotopic Mass: 1512.2280501
SMILES and InChIs

SMILES:
CC(C)[C@H]1COC(=N1)C1=C[CH-]C=C1.CC(C)[C@H]1COC(=N1)C1=C[CH-]C=C1.CC(=O)[O+]1[Pd][O+]([Pd]1)C(=O)C.c1ccc(cc1)[C-]1C(=C([C-]1c1ccccc1)c1ccccc1)c1ccccc1.c1ccc(cc1)[C-]1C(=C([C-]1c1ccccc1)c1ccccc1)c1ccccc1.[Co+2].[Co+2]
Canonical SMILES:
c1ccc(cc1)[C-]1[C-](c2ccccc2)C(=C1c1ccccc1)c1ccccc1.c1ccc(cc1)[C-]1[C-](c2ccccc2)C(=C1c1ccccc1)c1ccccc1.CC([C@H]1COC(=N1)C1=C[CH-]C=C1)C.CC([C@H]1COC(=N1)C1=C[CH-]C=C1)C.CC(=O)[O+]1[Pd][O+]([Pd]1)C(=O)C.[Co+2].[Co+2]
InChI:
InChI=1S/2C28H20.2C11H14NO.2C2H3O2.2Co.2Pd/c2*1-5-13-21(14-6-1)25-26(22-15-7-2-8-16-22)28(24-19-11-4-12-20-24)27(25)23-17-9-3-10-18-23;2*1-8(2)10-7-13-11(12-10)9-5-3-4-6-9;2*1-2(3)4;;;;/h2*1-20H;2*3-6,8,10H,7H2,1-2H3;2*1H3;;;;/q2*-2;2*-1;2*+1;2*+2;;/t;;2*10-;;;;;;/m..11....../s1
InChIKey:
GSZKEBQWVBAKBG-OBZHMDMCSA-N

Cite this record

CBID:140569 http://www.chembase.cn/molecule-140569.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(λ2-cobalt(2+) ion) bis(3-[(4S)-4-(propan-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-2,4-dien-1-ide) diacetylcyclodipalladoxane-1,3-diium bis(tetraphenylcyclobut-3-ene-1,2-diide)
IUPAC Traditional name
bis(λ2-cobalt(2+) ion) bis(3-[(4S)-4-isopropyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-2,4-dien-1-ide) diacetylcyclodipalladoxane-1,3-diium bis(tetraphenylcyclobut-3-ene-1,2-diide)
Synonyms
Di-μ-acetatobis[η5-(S)-(pR)-2-(2′-(4′-methylethyl)oxazolinyl)cyclopentadienyl,1-C,3′-N)(η4-tetraphenylcyclobutadiene)cobalt]dipalladium
[Bis[μ-(acetato-κO: κO′)]dipalladium]bis[1,1′,1′′,1′′′-(η4-1,3-cyclobutadiene-1,2,3,4-tetrayl)tetrakis[benzene]]bis[μ-[(1-η:1,2,3,4,5-η)-2-[(4S)-4,5-dihydro-4-(1-methylethyl)-2-oxazolyl-κN3]-2,4-cyclopentadien-1-ylidene]]dicobalt
(S)-(+)-COP-OAc Catalyst
[双[μ-(乙酸-κO: κO′)]二钯]双[1,1′,1′′,1′′′-(η4-1,3-环丁二烯-1,2,3,4-四基)四[苯]]双[μ-[(1-η:1,2,3,4,5-η)-2-[(4S)-4,5-二氢-4-(1-甲基乙基)-2-噁唑基-κN3]-2,4-环戊二烯-1-亚基]]二钴
二-μ-乙酸双[η5-(S)-(pR)-2-(2′-(4′-甲基乙基)噁唑啉基)环戊二烯基,1-C,3′-N)(η4-四苯基环丁二烯)钴]二钯
(S)-(+)-COP-OAc 催化剂
CAS Number
222400-03-5
PubChem SID
24884540

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich 661716 external link Add to cart
Data Source Data ID Price
Sigma Aldrich
661716 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.379484  LogD (pH = 7.4) 0.379484 
Log P 7.2897964  Molar Refractivity 117.5046 cm3
Polarizability 46.03603 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 14  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
250-257 °C (decomposition) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C82H72O6N2Co2Pd2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 661716 external link
Application
Catalyst used for the synthesis of chiral allylic ethers.1
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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