chromium(3+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(4-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate

C32H22CrN7O9S — CID 170854051

About chromium(3+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(4-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate

chromium(3+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(4-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate (PubChem CID 170854051) has the molecular formula C32H22CrN7O9S and a molecular weight of 732.63 g/mol. Its IUPAC name is chromium(3+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(4-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate.

Molecular Properties

• Compound Name: chromium(3+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(4-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate
• PubChem CID: 170854051
• Molecular Formula: C32H22CrN7O9S
• Molecular Weight: 732.63 g/mol
• Exact Mass: 732.06
• IUPAC Name: chromium(3+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(4-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate
• SMILES: Cc1nn(-c2ccccc2)c([O-])c1/N=N/c1ccc([N+](=O)[O-])cc1[O-].O=S(=O)(O)c1ccc([O-])c(/N=N/c2c(O)ccc3ccccc23)c1.[Cr+3]
• InChI: InChI=1S/C16H13N5O4.C16H12N2O5S.Cr/c1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-8-7-12(21(24)25)9-14(13)22;19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20;/h2-9,22-23H,1H3;1-9,19-20H,(H,21,22,23);/q;;+3/p-3/b2*18-17+
• InChIKey: DFYOLVICWKSKLT-IVYOCVIQSA-K
• XLogP: 5.93
• TPSA: 254.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.63
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chromium(3+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(4-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate?

The IUPAC name of chromium(3+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(4-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate (CID 170854051) is chromium(3+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(4-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate.

What is the SMILES notation for chromium(3+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(4-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate?

The canonical SMILES for chromium(3+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(4-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate is Cc1nn(-c2ccccc2)c([O-])c1/N=N/c1ccc([N+](=O)[O-])cc1[O-].O=S(=O)(O)c1ccc([O-])c(/N=N/c2c(O)ccc3ccccc23)c1.[Cr+3].

What is the InChIKey of chromium(3+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(4-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate?

The InChIKey is DFYOLVICWKSKLT-IVYOCVIQSA-K. The full InChI is InChI=1S/C16H13N5O4.C16H12N2O5S.Cr/c1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-8-7-12(21(24)25)9-14(13)22;19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20;/h2-9,22-23H,1H3;1-9,19-20H,(H,21,22,23);/q;;+3/p-3/b2*18-17+;.

What are the key properties of chromium(3+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(4-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate?

chromium(3+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(4-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate has a molecular weight of 732.63 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for chromium(3+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(4-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate is sourced from PubChem (CID 170854051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).