cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-phenylpyrazol-5-ol)

C36H34CoN6O8S2 — CID 170524878

IUPACcobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-phenylpyrazol-5-ol)
SMILESCc1nn(-c2ccccc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.Cc1nn(-c2ccccc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.[Co]
InChIInChI=1S/2C18H17N3O4S.Co/c2*1-12-15(18(23)21(20-12)13-6-4-3-5-7-13)11-19-16-10-14(26(2,24)25)8-9-17(16)22;/h2*3-11,22-23H,1-2H3;/b2*19-11-;
InChIKeyAUNMUXIKDKHCRR-JPOFALDVSA-N
MW801.77 g/mol
LogP5.49
Rot. Bonds8

About cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-phenylpyrazol-5-ol)

cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-phenylpyrazol-5-ol) (PubChem CID 170524878) has the molecular formula C36H34CoN6O8S2 and a molecular weight of 801.77 g/mol. Its IUPAC name is cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-phenylpyrazol-5-ol).

Molecular Properties

Compound Namecobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-phenylpyrazol-5-ol)
PubChem CID170524878
Molecular FormulaC36H34CoN6O8S2
Molecular Weight801.77 g/mol
Exact Mass801.12
IUPAC Namecobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-phenylpyrazol-5-ol)
SMILESCc1nn(-c2ccccc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.Cc1nn(-c2ccccc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.[Co]
InChIInChI=1S/2C18H17N3O4S.Co/c2*1-12-15(18(23)21(20-12)13-6-4-3-5-7-13)11-19-16-10-14(26(2,24)25)8-9-17(16)22;/h2*3-11,22-23H,1-2H3;/b2*19-11-;
InChIKeyAUNMUXIKDKHCRR-JPOFALDVSA-N
XLogP5.49
TPSA209.56 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.77
LogP ≤ 55.49
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]-3-methyl-1-phenylpyrazol-5-ol)?
The IUPAC name of cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-phenylpyrazol-5-ol) (CID 170524878) is cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-phenylpyrazol-5-ol).
What is the SMILES notation for cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-phenylpyrazol-5-ol)?
The canonical SMILES for cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-phenylpyrazol-5-ol) is Cc1nn(-c2ccccc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.Cc1nn(-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]-3-methyl-1-phenylpyrazol-5-ol)?
The InChIKey is AUNMUXIKDKHCRR-JPOFALDVSA-N. The full InChI is InChI=1S/2C18H17N3O4S.Co/c2*1-12-15(18(23)21(20-12)13-6-4-3-5-7-13)11-19-16-10-14(26(2,24)25)8-9-17(16)22;/h2*3-11,22-23H,1-2H3;/b2*19-11-;.
What are the key properties of cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-phenylpyrazol-5-ol)?
cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-phenylpyrazol-5-ol) has a molecular weight of 801.77 g/mol, XLogP of 5.49, 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]-3-methyl-1-phenylpyrazol-5-ol) is sourced from PubChem (CID 170524878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).