(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

C46H52CoN2O4 — CID 135970909

IUPAC(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
SMILESC/C(O)=C(/C=N/[C@@H](c1cc(C)cc(C)c1)[C@@H](/N=C/C(C(=O)c1c(C)cc(C)cc1C)=C(/C)O)c1cc(C)cc(C)c1)C(=O)c1c(C)cc(C)cc1C.[Co]
InChIInChI=1S/C46H52N2O4.Co/c1-25-13-26(2)20-37(19-25)43(47-23-39(35(11)49)45(51)41-31(7)15-29(5)16-32(41)8)44(38-21-27(3)14-28(4)22-38)48-24-40(36(12)50)46(52)42-33(9)17-30(6)18-34(42)10;/h13-24,43-44,49-50H,1-12H3;/b39-35+,40-36+,47-23+,48-24+;/t43-,44-;/m0./s1
InChIKeyJJFKKZFVKQOJMS-WCLVFFLLSA-N
MW755.86 g/mol
LogP11.12
Rot. Bonds11

About (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

(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 (PubChem CID 135970909) has the molecular formula C46H52CoN2O4 and a molecular weight of 755.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135970909
Molecular FormulaC46H52CoN2O4
Molecular Weight755.86 g/mol
Exact Mass755.33
IUPAC Name(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
SMILESC/C(O)=C(/C=N/[C@@H](c1cc(C)cc(C)c1)[C@@H](/N=C/C(C(=O)c1c(C)cc(C)cc1C)=C(/C)O)c1cc(C)cc(C)c1)C(=O)c1c(C)cc(C)cc1C.[Co]
InChIInChI=1S/C46H52N2O4.Co/c1-25-13-26(2)20-37(19-25)43(47-23-39(35(11)49)45(51)41-31(7)15-29(5)16-32(41)8)44(38-21-27(3)14-28(4)22-38)48-24-40(36(12)50)46(52)42-33(9)17-30(6)18-34(42)10;/h13-24,43-44,49-50H,1-12H3;/b39-35+,40-36+,47-23+,48-24+;/t43-,44-;/m0./s1
InChIKeyJJFKKZFVKQOJMS-WCLVFFLLSA-N
XLogP11.12
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.86
LogP ≤ 511.12
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 (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 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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(O)=C(/C=N/[C@@H](c1cc(C)cc(C)c1)[C@@H](/N=C/C(C(=O)c1c(C)cc(C)cc1C)=C(/C)O)c1cc(C)cc(C)c1)C(=O)c1c(C)cc(C)cc1C.[Co].
What is the InChIKey of (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?
The InChIKey is JJFKKZFVKQOJMS-WCLVFFLLSA-N. The full InChI is InChI=1S/C46H52N2O4.Co/c1-25-13-26(2)20-37(19-25)43(47-23-39(35(11)49)45(51)41-31(7)15-29(5)16-32(41)8)44(38-21-27(3)14-28(4)22-38)48-24-40(36(12)50)46(52)42-33(9)17-30(6)18-34(42)10;/h13-24,43-44,49-50H,1-12H3;/b39-35+,40-36+,47-23+,48-24+;/t43-,44-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 755.86 g/mol, XLogP of 11.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135970909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).