cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;6-nitro-1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate

C36H23CoN8O11S — CID 170854146

About cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;6-nitro-1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate

cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;6-nitro-1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate (PubChem CID 170854146) has the molecular formula C36H23CoN8O11S and a molecular weight of 834.62 g/mol. Its IUPAC name is cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;6-nitro-1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate.

Molecular Properties

• Compound Name: cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;6-nitro-1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate
• PubChem CID: 170854146
• Molecular Formula: C36H23CoN8O11S
• Molecular Weight: 834.62 g/mol
• Exact Mass: 834.05
• IUPAC Name: cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;6-nitro-1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate
• SMILES: Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N\c1cc([N+](=O)[O-])ccc1[O-].O=[N+]([O-])c1ccc2c(/N=N/c3c([O-])ccc4ccccc34)c([O-])cc(S(=O)(=O)O)c2c1.[Co+3]
• InChI: InChI=1S/C20H13N3O7S.C16H13N5O4.Co/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29)30;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;/h1-10,24-25H,(H,28,29,30);2-9,19,22H,1H3;/q;;+3/p-3/b22-21+;18-17-
• InChIKey: MLOJBOHHTCHICY-VBRFPQANSA-K
• XLogP: 6.58
• TPSA: 297.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.62
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;6-nitro-1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate?

The IUPAC name of cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;6-nitro-1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate (CID 170854146) is cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;6-nitro-1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate.

What is the SMILES notation for cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;6-nitro-1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate?

The canonical SMILES for cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;6-nitro-1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate is Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N\c1cc([N+](=O)[O-])ccc1[O-].O=[N+]([O-])c1ccc2c(/N=N/c3c([O-])ccc4ccccc34)c([O-])cc(S(=O)(=O)O)c2c1.[Co+3].

What is the InChIKey of cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;6-nitro-1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate?

The InChIKey is MLOJBOHHTCHICY-VBRFPQANSA-K. The full InChI is InChI=1S/C20H13N3O7S.C16H13N5O4.Co/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29)30;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;/h1-10,24-25H,(H,28,29,30);2-9,19,22H,1H3;/q;;+3/p-3/b22-21+;18-17-;.

What are the key properties of cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;6-nitro-1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate?

cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;6-nitro-1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate has a molecular weight of 834.62 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;6-nitro-1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate is sourced from PubChem (CID 170854146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).