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

C48H56CoN2O4 — CID 135970912

IUPACcobalt;(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
SMILESC/C(O)=C(/C=N/[C@@H](c1c(C)cc(C)cc1C)[C@@H](/N=C/C(C(=O)c1c(C)cc(C)cc1C)=C(/C)O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C.[Co]
InChIInChI=1S/C48H56N2O4.Co/c1-25-15-29(5)41(30(6)16-25)45(49-23-39(37(13)51)47(53)43-33(9)19-27(3)20-34(43)10)46(42-31(7)17-26(2)18-32(42)8)50-24-40(38(14)52)48(54)44-35(11)21-28(4)22-36(44)12;/h15-24,45-46,51-52H,1-14H3;/b39-37+,40-38+,49-23+,50-24+;/t45-,46-;/m0./s1
InChIKeyVIJGYKZXYHAJKH-MLIDMORVSA-N
MW783.92 g/mol
LogP11.74
Rot. Bonds11

About 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

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 (PubChem CID 135970912) has the molecular formula C48H56CoN2O4 and a molecular weight of 783.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecobalt;(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
PubChem CID135970912
Molecular FormulaC48H56CoN2O4
Molecular Weight783.92 g/mol
Exact Mass783.36
IUPAC Namecobalt;(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
SMILESC/C(O)=C(/C=N/[C@@H](c1c(C)cc(C)cc1C)[C@@H](/N=C/C(C(=O)c1c(C)cc(C)cc1C)=C(/C)O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C.[Co]
InChIInChI=1S/C48H56N2O4.Co/c1-25-15-29(5)41(30(6)16-25)45(49-23-39(37(13)51)47(53)43-33(9)19-27(3)20-34(43)10)46(42-31(7)17-26(2)18-32(42)8)50-24-40(38(14)52)48(54)44-35(11)21-28(4)22-36(44)12;/h15-24,45-46,51-52H,1-14H3;/b39-37+,40-38+,49-23+,50-24+;/t45-,46-;/m0./s1
InChIKeyVIJGYKZXYHAJKH-MLIDMORVSA-N
XLogP11.74
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.92
LogP ≤ 511.74
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

(1S,2S)-N,N'-Bis(2-acetyl-3-oxo-2-butenylidene)-1,2-dimesitylethylenediaminato Cobalt(II)
CID 135970919
(1R,2R)-N,N'-Bis(2-acetyl-3-oxo-2-butenylidene)-1,2-dimesitylethylenediaminato Cobalt(II)
CID 135524786
(4-Isopropylphenyl)(p-tolyl)iodonium Tris(pentafluoroethyl)trifluorophosphate
CID 146158395
[(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(O)=C(/C=N/[C@@H](c1c(C)cc(C)cc1C)[C@@H](/N=C/C(C(=O)c1c(C)cc(C)cc1C)=C(/C)O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C.[Co].
What is the InChIKey of 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?
The InChIKey is VIJGYKZXYHAJKH-MLIDMORVSA-N. The full InChI is InChI=1S/C48H56N2O4.Co/c1-25-15-29(5)41(30(6)16-25)45(49-23-39(37(13)51)47(53)43-33(9)19-27(3)20-34(43)10)46(42-31(7)17-26(2)18-32(42)8)50-24-40(38(14)52)48(54)44-35(11)21-28(4)22-36(44)12;/h15-24,45-46,51-52H,1-14H3;/b39-37+,40-38+,49-23+,50-24+;/t45-,46-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 783.92 g/mol, XLogP of 11.74, 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-[[(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 is sourced from PubChem (CID 135970912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).