1-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]naphthalen-2-olate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate

C32H21ClCrN7O9S — CID 170854172

About 1-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]naphthalen-2-olate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate

1-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]naphthalen-2-olate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate (PubChem CID 170854172) has the molecular formula C32H21ClCrN7O9S and a molecular weight of 767.08 g/mol. Its IUPAC name is 1-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]naphthalen-2-olate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate.

Molecular Properties

• Compound Name: 1-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]naphthalen-2-olate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate
• PubChem CID: 170854172
• Molecular Formula: C32H21ClCrN7O9S
• Molecular Weight: 767.08 g/mol
• Exact Mass: 766.02
• IUPAC Name: 1-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]naphthalen-2-olate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate
• SMILES: Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N\c1cc([N+](=O)[O-])ccc1[O-].O=S(=O)(O)c1cc(Cl)cc(/N=N/c2c([O-])ccc3ccccc23)c1[O-].[Cr+3]
• InChI: InChI=1S/C16H11ClN2O5S.C16H13N5O4.Cr/c17-10-7-12(16(21)14(8-10)25(22,23)24)18-19-15-11-4-2-1-3-9(11)5-6-13(15)20;1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;/h1-8,20-21H,(H,22,23,24);2-9,19,22H,1H3;/q;;+3/p-3/b19-18+;18-17-
• InChIKey: WZHHIACGXLJGQJ-VBQNEONSSA-K
• XLogP: 6.17
• TPSA: 253.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.08
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 1-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]naphthalen-2-olate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate?

The IUPAC name of 1-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]naphthalen-2-olate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate (CID 170854172) is 1-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]naphthalen-2-olate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate.

What is the SMILES notation for 1-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]naphthalen-2-olate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate?

The canonical SMILES for 1-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]naphthalen-2-olate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate is Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N\c1cc([N+](=O)[O-])ccc1[O-].O=S(=O)(O)c1cc(Cl)cc(/N=N/c2c([O-])ccc3ccccc23)c1[O-].[Cr+3].

What is the InChIKey of 1-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]naphthalen-2-olate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate?

The InChIKey is WZHHIACGXLJGQJ-VBQNEONSSA-K. The full InChI is InChI=1S/C16H11ClN2O5S.C16H13N5O4.Cr/c17-10-7-12(16(21)14(8-10)25(22,23)24)18-19-15-11-4-2-1-3-9(11)5-6-13(15)20;1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;/h1-8,20-21H,(H,22,23,24);2-9,19,22H,1H3;/q;;+3/p-3/b19-18+;18-17-;.

What are the key properties of 1-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]naphthalen-2-olate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate?

1-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]naphthalen-2-olate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate has a molecular weight of 767.08 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]naphthalen-2-olate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate is sourced from PubChem (CID 170854172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).