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

C34H30CrN8NaO8S2- — CID 163360205

IUPACsodium;chromium;bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-methylsulfonylphenolate)
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(S(C)(=O)=O)cc1[O-].Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(S(C)(=O)=O)cc1[O-].[Cr].[Na+]
InChIInChI=1S/2C17H16N4O4S.Cr.Na/c2*1-11-16(17(23)21(20-11)12-6-4-3-5-7-12)19-18-14-9-8-13(10-15(14)22)26(2,24)25;;/h2*3-10,20,22H,1-2H3;;/q;;;+1/p-2/b2*19-18+;;
InChIKeyTXHRZNOQZBLIFM-HFJGHOORSA-L
MW817.78 g/mol
LogP1.73
Rot. Bonds8

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

sodium;chromium;bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-methylsulfonylphenolate) (PubChem CID 163360205) has the molecular formula C34H30CrN8NaO8S2- and a molecular weight of 817.78 g/mol. Its IUPAC name is sodium;chromium;bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-methylsulfonylphenolate).

Molecular Properties

Compound Namesodium;chromium;bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-methylsulfonylphenolate)
PubChem CID163360205
Molecular FormulaC34H30CrN8NaO8S2-
Molecular Weight817.78 g/mol
Exact Mass817.09
IUPAC Namesodium;chromium;bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-methylsulfonylphenolate)
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(S(C)(=O)=O)cc1[O-].Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(S(C)(=O)=O)cc1[O-].[Cr].[Na+]
InChIInChI=1S/2C17H16N4O4S.Cr.Na/c2*1-11-16(17(23)21(20-11)12-6-4-3-5-7-12)19-18-14-9-8-13(10-15(14)22)26(2,24)25;;/h2*3-10,20,22H,1-2H3;;/q;;;+1/p-2/b2*19-18+;;
InChIKeyTXHRZNOQZBLIFM-HFJGHOORSA-L
XLogP1.73
TPSA239.42 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.78
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

sodium;chromium(3+);bis(5-(dimethylsulfamoyl)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenolate)
CID 170840608
sodium;chromium(3+);bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylsulfonyl-5-nitrophenolate)
CID 170842065
disodium;chromium;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrophenolate;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitro-6-sulfophenolate
CID 155886760
sodium;chromium;[3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylazanium;2-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfamoylphenolate
CID 170845751
azane;2-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one;2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-methylsulfonylphenolate;chromium(3+)
CID 170854481
chromium;bis(4-[(4-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one);hexane-1,6-diamine;hydron
CID 163360375
sodium;cobalt;ethyl-[4-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]sulfonylazanium;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-sulfamoylphenolate
CID 170845880
5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)diazenyl]-1H-pyrazol-3-one
CID 748787
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
cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate
CID 170844531
4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenolate
CID 136901535
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid
CID 542327

Frequently Asked Questions

What is the IUPAC name of sodium;chromium;bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-methylsulfonylphenolate)?
The IUPAC name of sodium;chromium;bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-methylsulfonylphenolate) (CID 163360205) is sodium;chromium;bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-methylsulfonylphenolate).
What is the SMILES notation for sodium;chromium;bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-methylsulfonylphenolate)?
The canonical SMILES for sodium;chromium;bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-methylsulfonylphenolate) is Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(S(C)(=O)=O)cc1[O-].Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(S(C)(=O)=O)cc1[O-].[Cr].[Na+].
What is the InChIKey of sodium;chromium;bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-methylsulfonylphenolate)?
The InChIKey is TXHRZNOQZBLIFM-HFJGHOORSA-L. The full InChI is InChI=1S/2C17H16N4O4S.Cr.Na/c2*1-11-16(17(23)21(20-11)12-6-4-3-5-7-12)19-18-14-9-8-13(10-15(14)22)26(2,24)25;;/h2*3-10,20,22H,1-2H3;;/q;;;+1/p-2/b2*19-18+;;.
What are the key properties of sodium;chromium;bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-methylsulfonylphenolate)?
sodium;chromium;bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-methylsulfonylphenolate) has a molecular weight of 817.78 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;chromium;bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-methylsulfonylphenolate) is sourced from PubChem (CID 163360205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).