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

C36H32Cl2CoN6O8S2 — CID 170524905

IUPACbis(1-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);cobalt
SMILESCc1nn(-c2cccc(Cl)c2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.Cc1nn(-c2cccc(Cl)c2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.[Co]
InChIInChI=1S/2C18H16ClN3O4S.Co/c2*1-11-15(18(24)22(21-11)13-5-3-4-12(19)8-13)10-20-16-9-14(27(2,25)26)6-7-17(16)23;/h2*3-10,23-24H,1-2H3;/b2*20-10-;
InChIKeyXHMLVYJKSXASJN-DBCPHBJFSA-N
MW870.66 g/mol
LogP6.80
Rot. Bonds8

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

bis(1-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);cobalt (PubChem CID 170524905) has the molecular formula C36H32Cl2CoN6O8S2 and a molecular weight of 870.66 g/mol. Its IUPAC name is bis(1-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);cobalt.

Molecular Properties

Compound Namebis(1-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);cobalt
PubChem CID170524905
Molecular FormulaC36H32Cl2CoN6O8S2
Molecular Weight870.66 g/mol
Exact Mass869.04
IUPAC Namebis(1-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);cobalt
SMILESCc1nn(-c2cccc(Cl)c2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.Cc1nn(-c2cccc(Cl)c2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.[Co]
InChIInChI=1S/2C18H16ClN3O4S.Co/c2*1-11-15(18(24)22(21-11)13-5-3-4-12(19)8-13)10-20-16-9-14(27(2,25)26)6-7-17(16)23;/h2*3-10,23-24H,1-2H3;/b2*20-10-;
InChIKeyXHMLVYJKSXASJN-DBCPHBJFSA-N
XLogP6.80
TPSA209.56 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.66
LogP ≤ 56.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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 bis(1-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);cobalt?
The IUPAC name of bis(1-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);cobalt (CID 170524905) is bis(1-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);cobalt.
What is the SMILES notation for bis(1-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);cobalt?
The canonical SMILES for bis(1-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);cobalt is Cc1nn(-c2cccc(Cl)c2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.Cc1nn(-c2cccc(Cl)c2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.[Co].
What is the InChIKey of bis(1-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);cobalt?
The InChIKey is XHMLVYJKSXASJN-DBCPHBJFSA-N. The full InChI is InChI=1S/2C18H16ClN3O4S.Co/c2*1-11-15(18(24)22(21-11)13-5-3-4-12(19)8-13)10-20-16-9-14(27(2,25)26)6-7-17(16)23;/h2*3-10,23-24H,1-2H3;/b2*20-10-;.
What are the key properties of bis(1-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);cobalt?
bis(1-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);cobalt has a molecular weight of 870.66 g/mol, XLogP of 6.80, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);cobalt is sourced from PubChem (CID 170524905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).