cobalt;3-hydroxy-2-[[2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one

C42H44CoN2O4 — CID 146157585

IUPACcobalt;3-hydroxy-2-[[2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one
SMILESCC(O)=C(/C=N\C(c1ccccc1)C(/N=C\C(C(=O)c1c(C)cc(C)cc1C)=C(C)O)c1ccccc1)C(=O)c1c(C)cc(C)cc1C.[Co]
InChIInChI=1S/C42H44N2O4.Co/c1-25-19-27(3)37(28(4)20-25)41(47)35(31(7)45)23-43-39(33-15-11-9-12-16-33)40(34-17-13-10-14-18-34)44-24-36(32(8)46)42(48)38-29(5)21-26(2)22-30(38)6;/h9-24,39-40,45-46H,1-8H3;/b35-31?,36-32?,43-23-,44-24-;
InChIKeyKGAKDEKYDRRPEM-LYANTQKVSA-N
MW699.76 g/mol
LogP9.89
Rot. Bonds11

About cobalt;3-hydroxy-2-[[2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one

cobalt;3-hydroxy-2-[[2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one (PubChem CID 146157585) has the molecular formula C42H44CoN2O4 and a molecular weight of 699.76 g/mol. Its IUPAC name is cobalt;3-hydroxy-2-[[2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one.

Molecular Properties

Compound Namecobalt;3-hydroxy-2-[[2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one
PubChem CID146157585
Molecular FormulaC42H44CoN2O4
Molecular Weight699.76 g/mol
Exact Mass699.26
IUPAC Namecobalt;3-hydroxy-2-[[2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one
SMILESCC(O)=C(/C=N\C(c1ccccc1)C(/N=C\C(C(=O)c1c(C)cc(C)cc1C)=C(C)O)c1ccccc1)C(=O)c1c(C)cc(C)cc1C.[Co]
InChIInChI=1S/C42H44N2O4.Co/c1-25-19-27(3)37(28(4)20-25)41(47)35(31(7)45)23-43-39(33-15-11-9-12-16-33)40(34-17-13-10-14-18-34)44-24-36(32(8)46)42(48)38-29(5)21-26(2)22-30(38)6;/h9-24,39-40,45-46H,1-8H3;/b35-31?,36-32?,43-23-,44-24-;
InChIKeyKGAKDEKYDRRPEM-LYANTQKVSA-N
XLogP9.89
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.76
LogP ≤ 59.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[[(1S,2S)-2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 137328311
cobalt(3+);hexafluoroantimony(1-);(Z)-2-[[(1R,2R)-2-[[(2Z)-2-[oxido-(2,4,6-trimethylphenyl)methylidene]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-3-oxo-1-(2,4,6-trimethylphenyl)but-1-en-1-olate
CID 16689758
2-[[2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione
CID 18915759
(Z)-3-[[(1R,2R)-2-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 172885175
cobalt;(2E)-2-[[[(1S,2S)-2-[[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]amino]-1,2-diphenylethyl]amino]methylidene]-1-(2,4,6-trimethylphenyl)butane-1,3-dione
CID 10963540
ethyl (Z)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate
CID 177404582
2-methyl-3-[[(1R,2R)-2-[[3-methyl-1,4-dioxo-1-(2,4,6-trimethylphenyl)but-2-en-2-yl]amino]-1,2-diphenylethyl]amino]-4-oxo-4-(2,4,6-trimethylphenyl)but-2-enal
CID 135467002
3,3-diphenyl-1-(2,4,6-trimethylphenyl)propan-1-one
CID 3112974
(Z)-3-hydroxy-2-(2,4,6-trimethylphenyl)but-2-enoic acid
CID 54716620
4-phenyl-4-(2,4,6-trimethylphenyl)butan-2-one
CID 102313835
(3S)-3-(4-methylphenyl)-3-phenyl-1-(2,4,6-trimethylphenyl)propan-1-one
CID 2249230
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600

Frequently Asked Questions

What is the IUPAC name of cobalt;3-hydroxy-2-[[2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one?
The IUPAC name of cobalt;3-hydroxy-2-[[2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one (CID 146157585) is cobalt;3-hydroxy-2-[[2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one.
What is the SMILES notation for cobalt;3-hydroxy-2-[[2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one?
The canonical SMILES for cobalt;3-hydroxy-2-[[2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one is CC(O)=C(/C=N\C(c1ccccc1)C(/N=C\C(C(=O)c1c(C)cc(C)cc1C)=C(C)O)c1ccccc1)C(=O)c1c(C)cc(C)cc1C.[Co].
What is the InChIKey of cobalt;3-hydroxy-2-[[2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one?
The InChIKey is KGAKDEKYDRRPEM-LYANTQKVSA-N. The full InChI is InChI=1S/C42H44N2O4.Co/c1-25-19-27(3)37(28(4)20-25)41(47)35(31(7)45)23-43-39(33-15-11-9-12-16-33)40(34-17-13-10-14-18-34)44-24-36(32(8)46)42(48)38-29(5)21-26(2)22-30(38)6;/h9-24,39-40,45-46H,1-8H3;/b35-31?,36-32?,43-23-,44-24-;.
What are the key properties of cobalt;3-hydroxy-2-[[2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one?
cobalt;3-hydroxy-2-[[2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one has a molecular weight of 699.76 g/mol, XLogP of 9.89, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;3-hydroxy-2-[[2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one is sourced from PubChem (CID 146157585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).