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

C56H46CoN6O8S2 — CID 170524700

IUPACcobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-methylphenyl)-3-naphthalen-1-ylpyrazol-5-ol)
SMILESCc1ccc(-n2nc(-c3cccc4ccccc34)c(/C=N\c3cc(S(C)(=O)=O)ccc3O)c2O)cc1.Cc1ccc(-n2nc(-c3cccc4ccccc34)c(/C=N\c3cc(S(C)(=O)=O)ccc3O)c2O)cc1.[Co]
InChIInChI=1S/2C28H23N3O4S.Co/c2*1-18-10-12-20(13-11-18)31-28(33)24(17-29-25-16-21(36(2,34)35)14-15-26(25)32)27(30-31)23-9-5-7-19-6-3-4-8-22(19)23;/h2*3-17,32-33H,1-2H3;/b2*29-17-;
InChIKeyIOEVUOCVJNQQQF-OUOGUYNUSA-N
MW1054.08 g/mol
LogP11.13
Rot. Bonds10

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

cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-methylphenyl)-3-naphthalen-1-ylpyrazol-5-ol) (PubChem CID 170524700) has the molecular formula C56H46CoN6O8S2 and a molecular weight of 1054.08 g/mol. Its IUPAC name is cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-methylphenyl)-3-naphthalen-1-ylpyrazol-5-ol).

Molecular Properties

Compound Namecobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-methylphenyl)-3-naphthalen-1-ylpyrazol-5-ol)
PubChem CID170524700
Molecular FormulaC56H46CoN6O8S2
Molecular Weight1054.08 g/mol
Exact Mass1053.22
IUPAC Namecobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-methylphenyl)-3-naphthalen-1-ylpyrazol-5-ol)
SMILESCc1ccc(-n2nc(-c3cccc4ccccc34)c(/C=N\c3cc(S(C)(=O)=O)ccc3O)c2O)cc1.Cc1ccc(-n2nc(-c3cccc4ccccc34)c(/C=N\c3cc(S(C)(=O)=O)ccc3O)c2O)cc1.[Co]
InChIInChI=1S/2C28H23N3O4S.Co/c2*1-18-10-12-20(13-11-18)31-28(33)24(17-29-25-16-21(36(2,34)35)14-15-26(25)32)27(30-31)23-9-5-7-19-6-3-4-8-22(19)23;/h2*3-17,32-33H,1-2H3;/b2*29-17-;
InChIKeyIOEVUOCVJNQQQF-OUOGUYNUSA-N
XLogP11.13
TPSA209.56 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.08
LogP ≤ 511.13
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 cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-methylphenyl)-3-naphthalen-1-ylpyrazol-5-ol)?
The IUPAC name of cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-methylphenyl)-3-naphthalen-1-ylpyrazol-5-ol) (CID 170524700) is cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-methylphenyl)-3-naphthalen-1-ylpyrazol-5-ol).
What is the SMILES notation for cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-methylphenyl)-3-naphthalen-1-ylpyrazol-5-ol)?
The canonical SMILES for cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-methylphenyl)-3-naphthalen-1-ylpyrazol-5-ol) is Cc1ccc(-n2nc(-c3cccc4ccccc34)c(/C=N\c3cc(S(C)(=O)=O)ccc3O)c2O)cc1.Cc1ccc(-n2nc(-c3cccc4ccccc34)c(/C=N\c3cc(S(C)(=O)=O)ccc3O)c2O)cc1.[Co].
What is the InChIKey of cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-methylphenyl)-3-naphthalen-1-ylpyrazol-5-ol)?
The InChIKey is IOEVUOCVJNQQQF-OUOGUYNUSA-N. The full InChI is InChI=1S/2C28H23N3O4S.Co/c2*1-18-10-12-20(13-11-18)31-28(33)24(17-29-25-16-21(36(2,34)35)14-15-26(25)32)27(30-31)23-9-5-7-19-6-3-4-8-22(19)23;/h2*3-17,32-33H,1-2H3;/b2*29-17-;.
What are the key properties of cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-methylphenyl)-3-naphthalen-1-ylpyrazol-5-ol)?
cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-methylphenyl)-3-naphthalen-1-ylpyrazol-5-ol) has a molecular weight of 1054.08 g/mol, XLogP of 11.13, 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-(4-methylphenyl)-3-naphthalen-1-ylpyrazol-5-ol) is sourced from PubChem (CID 170524700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).