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

C34H28CrN10NaO12S2+2 — CID 170842065

IUPACsodium;chromium(3+);bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylsulfonyl-5-nitrophenolate)
SMILESCc1[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+]
InChIInChI=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-;;
InChIKeyJRNPQQAZCSWIJP-CZTMRILVSA-L
MW907.78 g/mol
LogP1.55
Rot. Bonds10

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 Namesodium;chromium(3+);bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylsulfonyl-5-nitrophenolate)
PubChem CID170842065
Molecular FormulaC34H28CrN10NaO12S2+2
Molecular Weight907.78 g/mol
Exact Mass907.06
IUPAC Namesodium;chromium(3+);bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylsulfonyl-5-nitrophenolate)
SMILESCc1[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+]
InChIInChI=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-;;
InChIKeyJRNPQQAZCSWIJP-CZTMRILVSA-L
XLogP1.55
TPSA325.70 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.78
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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'}

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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).