cobalt;(E)-3-hydroxy-2-[[(2S)-2-[[(E)-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 135970907

IUPACcobalt;(E)-3-hydroxy-2-[[(2S)-2-[[(E)-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
SMILESC/C(O)=C(/C=N/C(c1ccccc1)[C@@H](/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+;/t39-,40?;/m0./s1
InChIKeyKGAKDEKYDRRPEM-GNBYJWKWSA-N
MW699.76 g/mol
LogP9.89
Rot. Bonds11

About cobalt;(E)-3-hydroxy-2-[[(2S)-2-[[(E)-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;(E)-3-hydroxy-2-[[(2S)-2-[[(E)-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 135970907) has the molecular formula C42H44CoN2O4 and a molecular weight of 699.76 g/mol. Its IUPAC name is cobalt;(E)-3-hydroxy-2-[[(2S)-2-[[(E)-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;(E)-3-hydroxy-2-[[(2S)-2-[[(E)-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 CID135970907
Molecular FormulaC42H44CoN2O4
Molecular Weight699.76 g/mol
Exact Mass699.26
IUPAC Namecobalt;(E)-3-hydroxy-2-[[(2S)-2-[[(E)-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
SMILESC/C(O)=C(/C=N/C(c1ccccc1)[C@@H](/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+;/t39-,40?;/m0./s1
InChIKeyKGAKDEKYDRRPEM-GNBYJWKWSA-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'}

Analyze cobalt;(E)-3-hydroxy-2-[[(2S)-2-[[(E)-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 with MolForge

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Related Compounds

(1S,2S)-N,N'-Bis(2-acetyl-3-oxo-2-butenylidene)-1,2-dimesitylethylenediaminato Cobalt(II)
CID 135970919
(1S,2S)-N,N'-Bis(3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene)-1,2-diphenylethylenediaminato Cobalt(II)
CID 146014685
[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enyl]azanidylethyl]-[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enyl]azanide;cobalt(3+)
CID 137301094
(E)-2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]ethyl]iminomethyl]-3-hydroxy-1-(2,4,6-trimethylphenyl)but-2-en-1-one;cobalt;trifluoromethanesulfonate
CID 135476649
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
1-(2,4-Dimethylphenyl)-2-[[2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]butane-1,3-dione
CID 20650026
[(E)-2-(2,4-dimethylbenzoyl)-3-methoxybut-2-enylidene]-[2-[[(E)-3-methoxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]-methylazaniumyl]-1,2-diphenylethyl]-methylazanium
CID 59953819
N,N'-bis[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]-(1S,2S)-1,2-diphenylethylenediamine
CID 86752666
2-[[(1R,2R)-1,2-bis(3,5-dimethylphenyl)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]ethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione
CID 90890879
(E)-2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]ethyl]iminomethyl]-3-hydroxy-1-(2,4,6-trimethylphenyl)but-2-en-1-one;cobalt
CID 135970909
cobalt;(E)-3-hydroxy-2-[[(1S,2S)-2-[[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one
CID 135970912
cobalt;(E)-3-hydroxy-2-[[(1R,3R)-3-[[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,3-diphenylpropyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one
CID 135970913

Frequently Asked Questions

What is the IUPAC name of cobalt;(E)-3-hydroxy-2-[[(2S)-2-[[(E)-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;(E)-3-hydroxy-2-[[(2S)-2-[[(E)-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 135970907) is cobalt;(E)-3-hydroxy-2-[[(2S)-2-[[(E)-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;(E)-3-hydroxy-2-[[(2S)-2-[[(E)-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;(E)-3-hydroxy-2-[[(2S)-2-[[(E)-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 C/C(O)=C(/C=N/C(c1ccccc1)[C@@H](/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;(E)-3-hydroxy-2-[[(2S)-2-[[(E)-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-GNBYJWKWSA-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+;/t39-,40?;/m0./s1.
What are the key properties of cobalt;(E)-3-hydroxy-2-[[(2S)-2-[[(E)-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;(E)-3-hydroxy-2-[[(2S)-2-[[(E)-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;(E)-3-hydroxy-2-[[(2S)-2-[[(E)-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 135970907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).