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

C43H46CoN2O4 — CID 135970913

IUPACcobalt;(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
SMILESC/C(O)=C(/C=N/[C@H](C[C@@H](/N=C/C(C(=O)c1c(C)cc(C)cc1C)=C(/C)O)c1ccccc1)c1ccccc1)C(=O)c1c(C)cc(C)cc1C.[Co]
InChIInChI=1S/C43H46N2O4.Co/c1-26-19-28(3)40(29(4)20-26)42(48)36(32(7)46)24-44-38(34-15-11-9-12-16-34)23-39(35-17-13-10-14-18-35)45-25-37(33(8)47)43(49)41-30(5)21-27(2)22-31(41)6;/h9-22,24-25,38-39,46-47H,23H2,1-8H3;/b36-32+,37-33+,44-24+,45-25+;/t38-,39-;/m1./s1
InChIKeyRLPJPDQSVDSPDU-AVOSVASUSA-N
MW713.78 g/mol
LogP10.28
Rot. Bonds12

About 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

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 (PubChem CID 135970913) has the molecular formula C43H46CoN2O4 and a molecular weight of 713.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecobalt;(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
PubChem CID135970913
Molecular FormulaC43H46CoN2O4
Molecular Weight713.78 g/mol
Exact Mass713.28
IUPAC Namecobalt;(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
SMILESC/C(O)=C(/C=N/[C@H](C[C@@H](/N=C/C(C(=O)c1c(C)cc(C)cc1C)=C(/C)O)c1ccccc1)c1ccccc1)C(=O)c1c(C)cc(C)cc1C.[Co]
InChIInChI=1S/C43H46N2O4.Co/c1-26-19-28(3)40(29(4)20-26)42(48)36(32(7)46)24-44-38(34-15-11-9-12-16-34)23-39(35-17-13-10-14-18-35)45-25-37(33(8)47)43(49)41-30(5)21-27(2)22-31(41)6;/h9-22,24-25,38-39,46-47H,23H2,1-8H3;/b36-32+,37-33+,44-24+,45-25+;/t38-,39-;/m1./s1
InChIKeyRLPJPDQSVDSPDU-AVOSVASUSA-N
XLogP10.28
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.78
LogP ≤ 510.28
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-[[(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 with MolForge

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Related Compounds

(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
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
(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-[[(1S,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 135993280
cobalt;(E)-3-hydroxy-2-[[(1S,2S)-2-[[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-dinaphthalen-1-ylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one
CID 136084244
cobalt;(E)-3-hydroxy-2-[[(1S,2S)-2-[[(E)-3-hydroxy-2-(naphthalene-2-carbonyl)but-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-naphthalen-2-ylbut-2-en-1-one
CID 136084252

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(O)=C(/C=N/[C@H](C[C@@H](/N=C/C(C(=O)c1c(C)cc(C)cc1C)=C(/C)O)c1ccccc1)c1ccccc1)C(=O)c1c(C)cc(C)cc1C.[Co].
What is the InChIKey of 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?
The InChIKey is RLPJPDQSVDSPDU-AVOSVASUSA-N. The full InChI is InChI=1S/C43H46N2O4.Co/c1-26-19-28(3)40(29(4)20-26)42(48)36(32(7)46)24-44-38(34-15-11-9-12-16-34)23-39(35-17-13-10-14-18-35)45-25-37(33(8)47)43(49)41-30(5)21-27(2)22-31(41)6;/h9-22,24-25,38-39,46-47H,23H2,1-8H3;/b36-32+,37-33+,44-24+,45-25+;/t38-,39-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 713.78 g/mol, XLogP of 10.28, 12 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-[[(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 is sourced from PubChem (CID 135970913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).