cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-(trifluoromethyl)pyrazol-5-ol)

C36H28CoF6N6O8S2 — CID 170524943

IUPACcobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-(trifluoromethyl)pyrazol-5-ol)
SMILESCS(=O)(=O)c1ccc(O)c(/N=C\c2c(C(F)(F)F)nn(-c3ccccc3)c2O)c1.CS(=O)(=O)c1ccc(O)c(/N=C\c2c(C(F)(F)F)nn(-c3ccccc3)c2O)c1.[Co]
InChIInChI=1S/2C18H14F3N3O4S.Co/c2*1-29(27,28)12-7-8-15(25)14(9-12)22-10-13-16(18(19,20)21)23-24(17(13)26)11-5-3-2-4-6-11;/h2*2-10,25-26H,1H3;/b2*22-10-;
InChIKeyBDHLTSYQUGOHNY-GKPOOSRYSA-N
MW909.71 g/mol
LogP6.91
Rot. Bonds8

About cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-(trifluoromethyl)pyrazol-5-ol)

cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-(trifluoromethyl)pyrazol-5-ol) (PubChem CID 170524943) has the molecular formula C36H28CoF6N6O8S2 and a molecular weight of 909.71 g/mol. Its IUPAC name is cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-(trifluoromethyl)pyrazol-5-ol).

Molecular Properties

Compound Namecobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-(trifluoromethyl)pyrazol-5-ol)
PubChem CID170524943
Molecular FormulaC36H28CoF6N6O8S2
Molecular Weight909.71 g/mol
Exact Mass909.06
IUPAC Namecobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-(trifluoromethyl)pyrazol-5-ol)
SMILESCS(=O)(=O)c1ccc(O)c(/N=C\c2c(C(F)(F)F)nn(-c3ccccc3)c2O)c1.CS(=O)(=O)c1ccc(O)c(/N=C\c2c(C(F)(F)F)nn(-c3ccccc3)c2O)c1.[Co]
InChIInChI=1S/2C18H14F3N3O4S.Co/c2*1-29(27,28)12-7-8-15(25)14(9-12)22-10-13-16(18(19,20)21)23-24(17(13)26)11-5-3-2-4-6-11;/h2*2-10,25-26H,1H3;/b2*22-10-;
InChIKeyBDHLTSYQUGOHNY-GKPOOSRYSA-N
XLogP6.91
TPSA209.56 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.71
LogP ≤ 56.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_pyrazole_OH(14)', 'substructure': 'N/A'}, {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-(trifluoromethyl)pyrazol-5-ol)?
The IUPAC name of cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-(trifluoromethyl)pyrazol-5-ol) (CID 170524943) is cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-(trifluoromethyl)pyrazol-5-ol).
What is the SMILES notation for cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-(trifluoromethyl)pyrazol-5-ol)?
The canonical SMILES for cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-(trifluoromethyl)pyrazol-5-ol) is CS(=O)(=O)c1ccc(O)c(/N=C\c2c(C(F)(F)F)nn(-c3ccccc3)c2O)c1.CS(=O)(=O)c1ccc(O)c(/N=C\c2c(C(F)(F)F)nn(-c3ccccc3)c2O)c1.[Co].
What is the InChIKey of cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-(trifluoromethyl)pyrazol-5-ol)?
The InChIKey is BDHLTSYQUGOHNY-GKPOOSRYSA-N. The full InChI is InChI=1S/2C18H14F3N3O4S.Co/c2*1-29(27,28)12-7-8-15(25)14(9-12)22-10-13-16(18(19,20)21)23-24(17(13)26)11-5-3-2-4-6-11;/h2*2-10,25-26H,1H3;/b2*22-10-;.
What are the key properties of cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-(trifluoromethyl)pyrazol-5-ol)?
cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-(trifluoromethyl)pyrazol-5-ol) has a molecular weight of 909.71 g/mol, XLogP of 6.91, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-(trifluoromethyl)pyrazol-5-ol) is sourced from PubChem (CID 170524943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).