cobalt;bis(2-[(5-hydroxy-1,3-diphenylpyrazol-4-yl)methylideneamino]-6-methylbenzoic acid)

C48H38CoN6O6 — CID 170525040

IUPACcobalt;bis(2-[(5-hydroxy-1,3-diphenylpyrazol-4-yl)methylideneamino]-6-methylbenzoic acid)
SMILESCc1cccc(/N=C/c2c(-c3ccccc3)nn(-c3ccccc3)c2O)c1C(=O)O.Cc1cccc(/N=C\c2c(-c3ccccc3)nn(-c3ccccc3)c2O)c1C(=O)O.[Co]
InChIInChI=1S/2C24H19N3O3.Co/c2*1-16-9-8-14-20(21(16)24(29)30)25-15-19-22(17-10-4-2-5-11-17)26-27(23(19)28)18-12-6-3-7-13-18;/h2*2-15,28H,1H3,(H,29,30);/b25-15+;25-15-;
InChIKeyNYTSQTVBLVNUHP-JHESVPBSSA-N
MW853.80 g/mol
LogP10.00
Rot. Bonds10

About cobalt;bis(2-[(5-hydroxy-1,3-diphenylpyrazol-4-yl)methylideneamino]-6-methylbenzoic acid)

cobalt;bis(2-[(5-hydroxy-1,3-diphenylpyrazol-4-yl)methylideneamino]-6-methylbenzoic acid) (PubChem CID 170525040) has the molecular formula C48H38CoN6O6 and a molecular weight of 853.80 g/mol. Its IUPAC name is cobalt;bis(2-[(5-hydroxy-1,3-diphenylpyrazol-4-yl)methylideneamino]-6-methylbenzoic acid).

Molecular Properties

Compound Namecobalt;bis(2-[(5-hydroxy-1,3-diphenylpyrazol-4-yl)methylideneamino]-6-methylbenzoic acid)
PubChem CID170525040
Molecular FormulaC48H38CoN6O6
Molecular Weight853.80 g/mol
Exact Mass853.22
IUPAC Namecobalt;bis(2-[(5-hydroxy-1,3-diphenylpyrazol-4-yl)methylideneamino]-6-methylbenzoic acid)
SMILESCc1cccc(/N=C/c2c(-c3ccccc3)nn(-c3ccccc3)c2O)c1C(=O)O.Cc1cccc(/N=C\c2c(-c3ccccc3)nn(-c3ccccc3)c2O)c1C(=O)O.[Co]
InChIInChI=1S/2C24H19N3O3.Co/c2*1-16-9-8-14-20(21(16)24(29)30)25-15-19-22(17-10-4-2-5-11-17)26-27(23(19)28)18-12-6-3-7-13-18;/h2*2-15,28H,1H3,(H,29,30);/b25-15+;25-15-;
InChIKeyNYTSQTVBLVNUHP-JHESVPBSSA-N
XLogP10.00
TPSA175.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.80
LogP ≤ 510.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

cobalt;bis(2-[[5-hydroxy-1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzoic acid)
CID 170524656
cobalt;bis(4-[(2-hydroxyphenyl)iminomethyl]-1-(3-methylphenyl)-3-phenylpyrazol-5-ol)
CID 170525159
2-[[3-(4-carboxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid;chromium;2-[[3-(4-formyloxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid
CID 170524902
2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524683
5-methyl-1,3-diphenylpyrazole-4-carboxylic acid
CID 673680
2-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]-6-methylbenzoic acid
CID 135470507
cobalt;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid)
CID 170524981
2-methyl-6-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170398545
5-methyl-1,3-diphenylpyrazole-4-carboxylate
CID 4739263
chromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid)
CID 170524979
cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid;2-[(5-methanidyl-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid
CID 170525047
1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 3816890

Frequently Asked Questions

What is the IUPAC name of cobalt;bis(2-[(5-hydroxy-1,3-diphenylpyrazol-4-yl)methylideneamino]-6-methylbenzoic acid)?
The IUPAC name of cobalt;bis(2-[(5-hydroxy-1,3-diphenylpyrazol-4-yl)methylideneamino]-6-methylbenzoic acid) (CID 170525040) is cobalt;bis(2-[(5-hydroxy-1,3-diphenylpyrazol-4-yl)methylideneamino]-6-methylbenzoic acid).
What is the SMILES notation for cobalt;bis(2-[(5-hydroxy-1,3-diphenylpyrazol-4-yl)methylideneamino]-6-methylbenzoic acid)?
The canonical SMILES for cobalt;bis(2-[(5-hydroxy-1,3-diphenylpyrazol-4-yl)methylideneamino]-6-methylbenzoic acid) is Cc1cccc(/N=C/c2c(-c3ccccc3)nn(-c3ccccc3)c2O)c1C(=O)O.Cc1cccc(/N=C\c2c(-c3ccccc3)nn(-c3ccccc3)c2O)c1C(=O)O.[Co].
What is the InChIKey of cobalt;bis(2-[(5-hydroxy-1,3-diphenylpyrazol-4-yl)methylideneamino]-6-methylbenzoic acid)?
The InChIKey is NYTSQTVBLVNUHP-JHESVPBSSA-N. The full InChI is InChI=1S/2C24H19N3O3.Co/c2*1-16-9-8-14-20(21(16)24(29)30)25-15-19-22(17-10-4-2-5-11-17)26-27(23(19)28)18-12-6-3-7-13-18;/h2*2-15,28H,1H3,(H,29,30);/b25-15+;25-15-;.
What are the key properties of cobalt;bis(2-[(5-hydroxy-1,3-diphenylpyrazol-4-yl)methylideneamino]-6-methylbenzoic acid)?
cobalt;bis(2-[(5-hydroxy-1,3-diphenylpyrazol-4-yl)methylideneamino]-6-methylbenzoic acid) has a molecular weight of 853.80 g/mol, XLogP of 10.00, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;bis(2-[(5-hydroxy-1,3-diphenylpyrazol-4-yl)methylideneamino]-6-methylbenzoic acid) is sourced from PubChem (CID 170525040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).