chromium(3+);2-[(2,4-diaminophenyl)diazenyl]-4-sulfophenolate;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrophenolate

C28H23CrN9O8S+ — CID 170854203

About chromium(3+);2-[(2,4-diaminophenyl)diazenyl]-4-sulfophenolate;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrophenolate

chromium(3+);2-[(2,4-diaminophenyl)diazenyl]-4-sulfophenolate;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrophenolate (PubChem CID 170854203) has the molecular formula C28H23CrN9O8S+ and a molecular weight of 697.61 g/mol. Its IUPAC name is chromium(3+);2-[(2,4-diaminophenyl)diazenyl]-4-sulfophenolate;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrophenolate.

Molecular Properties

• Compound Name: chromium(3+);2-[(2,4-diaminophenyl)diazenyl]-4-sulfophenolate;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrophenolate
• PubChem CID: 170854203
• Molecular Formula: C28H23CrN9O8S+
• Molecular Weight: 697.61 g/mol
• Exact Mass: 697.08
• IUPAC Name: chromium(3+);2-[(2,4-diaminophenyl)diazenyl]-4-sulfophenolate;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrophenolate
• SMILES: Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1[O-].Nc1ccc(/N=N/c2cc(S(=O)(=O)O)ccc2[O-])c(N)c1.[Cr+3]
• InChI: InChI=1S/C16H13N5O4.C12H12N4O4S.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;13-7-1-3-10(9(14)5-7)15-16-11-6-8(21(18,19)20)2-4-12(11)17;/h2-9,19,22H,1H3;1-6,17H,13-14H2,(H,18,19,20);/q;;+3/p-2/b18-17+;16-15+
• InChIKey: SSFQNPGLPWGMAC-WSYVYWPESA-L
• XLogP: 4.46
• TPSA: 282.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.61
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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'}

Frequently Asked Questions

What is the IUPAC name of chromium(3+);2-[(2,4-diaminophenyl)diazenyl]-4-sulfophenolate;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrophenolate?

The IUPAC name of chromium(3+);2-[(2,4-diaminophenyl)diazenyl]-4-sulfophenolate;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrophenolate (CID 170854203) is chromium(3+);2-[(2,4-diaminophenyl)diazenyl]-4-sulfophenolate;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrophenolate.

What is the SMILES notation for chromium(3+);2-[(2,4-diaminophenyl)diazenyl]-4-sulfophenolate;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrophenolate?

The canonical SMILES for chromium(3+);2-[(2,4-diaminophenyl)diazenyl]-4-sulfophenolate;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrophenolate is Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1[O-].Nc1ccc(/N=N/c2cc(S(=O)(=O)O)ccc2[O-])c(N)c1.[Cr+3].

What is the InChIKey of chromium(3+);2-[(2,4-diaminophenyl)diazenyl]-4-sulfophenolate;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrophenolate?

The InChIKey is SSFQNPGLPWGMAC-WSYVYWPESA-L. The full InChI is InChI=1S/C16H13N5O4.C12H12N4O4S.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;13-7-1-3-10(9(14)5-7)15-16-11-6-8(21(18,19)20)2-4-12(11)17;/h2-9,19,22H,1H3;1-6,17H,13-14H2,(H,18,19,20);/q;;+3/p-2/b18-17+;16-15+;.

What are the key properties of chromium(3+);2-[(2,4-diaminophenyl)diazenyl]-4-sulfophenolate;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrophenolate?

chromium(3+);2-[(2,4-diaminophenyl)diazenyl]-4-sulfophenolate;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrophenolate has a molecular weight of 697.61 g/mol, XLogP of 4.46, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for chromium(3+);2-[(2,4-diaminophenyl)diazenyl]-4-sulfophenolate;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrophenolate is sourced from PubChem (CID 170854203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).