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

C40H42CoN6O8S2 — CID 170524857

IUPACcobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-propan-2-ylpyrazol-5-ol)
SMILESCC(C)c1nn(-c2ccccc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.CC(C)c1nn(-c2ccccc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.[Co]
InChIInChI=1S/2C20H21N3O4S.Co/c2*1-13(2)19-16(20(25)23(22-19)14-7-5-4-6-8-14)12-21-17-11-15(28(3,26)27)9-10-18(17)24;/h2*4-13,24-25H,1-3H3;/b2*21-12-;
InChIKeyRPMPUCNBZIXAFD-IEGWVJNRSA-N
MW857.88 g/mol
LogP7.12
Rot. Bonds10

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

cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-propan-2-ylpyrazol-5-ol) (PubChem CID 170524857) has the molecular formula C40H42CoN6O8S2 and a molecular weight of 857.88 g/mol. Its IUPAC name is cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-propan-2-ylpyrazol-5-ol).

Molecular Properties

Compound Namecobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-propan-2-ylpyrazol-5-ol)
PubChem CID170524857
Molecular FormulaC40H42CoN6O8S2
Molecular Weight857.88 g/mol
Exact Mass857.18
IUPAC Namecobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-propan-2-ylpyrazol-5-ol)
SMILESCC(C)c1nn(-c2ccccc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.CC(C)c1nn(-c2ccccc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.[Co]
InChIInChI=1S/2C20H21N3O4S.Co/c2*1-13(2)19-16(20(25)23(22-19)14-7-5-4-6-8-14)12-21-17-11-15(28(3,26)27)9-10-18(17)24;/h2*4-13,24-25H,1-3H3;/b2*21-12-;
InChIKeyRPMPUCNBZIXAFD-IEGWVJNRSA-N
XLogP7.12
TPSA209.56 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.88
LogP ≤ 57.12
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-propan-2-ylpyrazol-5-ol)?
The IUPAC name of cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-propan-2-ylpyrazol-5-ol) (CID 170524857) is cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-propan-2-ylpyrazol-5-ol).
What is the SMILES notation for cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-propan-2-ylpyrazol-5-ol)?
The canonical SMILES for cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-propan-2-ylpyrazol-5-ol) is CC(C)c1nn(-c2ccccc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.CC(C)c1nn(-c2ccccc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.[Co].
What is the InChIKey of cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-propan-2-ylpyrazol-5-ol)?
The InChIKey is RPMPUCNBZIXAFD-IEGWVJNRSA-N. The full InChI is InChI=1S/2C20H21N3O4S.Co/c2*1-13(2)19-16(20(25)23(22-19)14-7-5-4-6-8-14)12-21-17-11-15(28(3,26)27)9-10-18(17)24;/h2*4-13,24-25H,1-3H3;/b2*21-12-;.
What are the key properties of cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-propan-2-ylpyrazol-5-ol)?
cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-propan-2-ylpyrazol-5-ol) has a molecular weight of 857.88 g/mol, XLogP of 7.12, 10 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-propan-2-ylpyrazol-5-ol) is sourced from PubChem (CID 170524857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).