[(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+)

C46H54CoN2O4+ — CID 137301094

IUPAC[(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+)
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+3]
InChIInChI=1S/C46H54N2O4.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;/h13-22,43-44,49-50H,23-24H2,1-12H3;/q-2;+3/b39-35+,40-36+;/t43-,44-;/m0./s1
InChIKeyJKYDRXWNLOKQDP-LMNKJUJWSA-N
MW757.88 g/mol
LogP11.73
Rot. Bonds13

About [(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+)

[(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+) (PubChem CID 137301094) has the molecular formula C46H54CoN2O4+ and a molecular weight of 757.88 g/mol. Its IUPAC name is [(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+).

Molecular Properties

Compound Name[(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+)
PubChem CID137301094
Molecular FormulaC46H54CoN2O4+
Molecular Weight757.88 g/mol
Exact Mass757.34
IUPAC Name[(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+)
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+3]
InChIInChI=1S/C46H54N2O4.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;/h13-22,43-44,49-50H,23-24H2,1-12H3;/q-2;+3/b39-35+,40-36+;/t43-,44-;/m0./s1
InChIKeyJKYDRXWNLOKQDP-LMNKJUJWSA-N
XLogP11.73
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.88
LogP ≤ 511.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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+) with MolForge

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Related Compounds

N,N-bis(2-benzoyl-5-ethylbenzyl)cyclohexylamine
CID 129691239
N,N-bis(2-benzoyl-3,5-dimethylbenzyl)cyclohexylamine
CID 129691249
manganese(3+);[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]-[(1S,2S)-2-[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]azanidyl-1,2-diphenylethyl]azanide
CID 139264688
4-[Bis[2-(2,4-dimethylbenzoyl)prop-2-enyl]amino]-3-[2-(2,4-dimethylbenzoyl)prop-2-enyl-methylamino]-1-(2,4-dimethylphenyl)-2-methylidenebutan-1-one
CID 68132717
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
cobalt;(E)-3-hydroxy-2-[[(1S,2S)-2-[[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-dinaphthalen-2-ylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one
CID 136084256
(E)-2-[[(1S,2S)-2-[[(E)-2-(anthracene-9-carbonyl)-3-hydroxybut-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-anthracen-9-yl-3-hydroxybut-2-en-1-one;cobalt
CID 136084264

Frequently Asked Questions

What is the IUPAC name of [(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+)?
The IUPAC name of [(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) is [(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+).
What is the SMILES notation for [(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+)?
The canonical SMILES for [(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+) 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+3].
What is the InChIKey of [(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+)?
The InChIKey is JKYDRXWNLOKQDP-LMNKJUJWSA-N. The full InChI is InChI=1S/C46H54N2O4.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;/h13-22,43-44,49-50H,23-24H2,1-12H3;/q-2;+3/b39-35+,40-36+;/t43-,44-;/m0./s1.
What are the key properties of [(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+)?
[(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+) has a molecular weight of 757.88 g/mol, XLogP of 11.73, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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+) is sourced from PubChem (CID 137301094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).