sodium;chromium(3+);bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylsulfonyl-5-nitrophenolate)

C34H28CrN10NaO12S2+2 — CID 170842065

About sodium;chromium(3+);bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylsulfonyl-5-nitrophenolate)

sodium;chromium(3+);bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylsulfonyl-5-nitrophenolate) (PubChem CID 170842065) has the molecular formula C34H28CrN10NaO12S2+2 and a molecular weight of 907.78 g/mol. Its IUPAC name is sodium;chromium(3+);bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylsulfonyl-5-nitrophenolate).

Molecular Properties

• Compound Name: sodium;chromium(3+);bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylsulfonyl-5-nitrophenolate)
• PubChem CID: 170842065
• Molecular Formula: C34H28CrN10NaO12S2+2
• Molecular Weight: 907.78 g/mol
• Exact Mass: 907.06
• IUPAC Name: sodium;chromium(3+);bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylsulfonyl-5-nitrophenolate)
• SMILES: Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc(S(C)(=O)=O)c([N+](=O)[O-])cc1[O-].Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N\c1cc(S(C)(=O)=O)c([N+](=O)[O-])cc1[O-].[Cr+3].[Na+]
• InChI: InChI=1S/2C17H15N5O6S.Cr.Na/c2*1-10-16(17(24)21(20-10)11-6-4-3-5-7-11)19-18-12-8-15(29(2,27)28)13(22(25)26)9-14(12)23;;/h2*3-9,20,23H,1-2H3;;/q;;+3;+1/p-2/b19-18+;19-18-
• InChIKey: JRNPQQAZCSWIJP-CZTMRILVSA-L
• XLogP: 1.55
• TPSA: 325.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.78
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

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

The IUPAC name of sodium;chromium(3+);bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylsulfonyl-5-nitrophenolate) (CID 170842065) is sodium;chromium(3+);bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylsulfonyl-5-nitrophenolate).

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

The canonical SMILES for sodium;chromium(3+);bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylsulfonyl-5-nitrophenolate) is Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc(S(C)(=O)=O)c([N+](=O)[O-])cc1[O-].Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N\c1cc(S(C)(=O)=O)c([N+](=O)[O-])cc1[O-].[Cr+3].[Na+].

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

The InChIKey is JRNPQQAZCSWIJP-CZTMRILVSA-L. The full InChI is InChI=1S/2C17H15N5O6S.Cr.Na/c2*1-10-16(17(24)21(20-10)11-6-4-3-5-7-11)19-18-12-8-15(29(2,27)28)13(22(25)26)9-14(12)23;;/h2*3-9,20,23H,1-2H3;;/q;;+3;+1/p-2/b19-18+;19-18-;;.

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

sodium;chromium(3+);bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylsulfonyl-5-nitrophenolate) has a molecular weight of 907.78 g/mol, XLogP of 1.55, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;chromium(3+);bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylsulfonyl-5-nitrophenolate) is sourced from PubChem (CID 170842065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).