CID 137216235

C36H29CrN9Na2O9S — CID 137216235

IUPAC—
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12.Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1O.[Cr].[Na].[Na]
InChIInChI=1S/C20H16N4O5S.C16H13N5O4.Cr.2Na/c1-12-18(20(26)24(23-12)13-7-3-2-4-8-13)21-22-19-15-10-6-5-9-14(15)17(11-16(19)25)30(27,28)29;1-10-15(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;;;/h2-11,23,25H,1H3,(H,27,28,29);2-9,19,22H,1H3;;;/b22-21+;18-17+;;;
InChIKeyMPMCKWJBRSCVIQ-DJDCDKRXSA-N
MW861.72 g/mol
LogP6.73
Rot. Bonds8

About CID 137216235

CID 137216235 (PubChem CID 137216235) has the molecular formula C36H29CrN9Na2O9S and a molecular weight of 861.72 g/mol.

Molecular Properties

Compound NameCID 137216235
PubChem CID137216235
Molecular FormulaC36H29CrN9Na2O9S
Molecular Weight861.72 g/mol
Exact Mass861.10
IUPAC Name—
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12.Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1O.[Cr].[Na].[Na]
InChIInChI=1S/C20H16N4O5S.C16H13N5O4.Cr.2Na/c1-12-18(20(26)24(23-12)13-7-3-2-4-8-13)21-22-19-15-10-6-5-9-14(15)17(11-16(19)25)30(27,28)29;1-10-15(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;;;/h2-11,23,25H,1H3,(H,27,28,29);2-9,19,22H,1H3;;;/b22-21+;18-17+;;;
InChIKeyMPMCKWJBRSCVIQ-DJDCDKRXSA-N
XLogP6.73
TPSA262.99 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.72
LogP ≤ 56.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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'}

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Related Compounds

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
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid
CID 542327
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
azane;chromium;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenyl]oxidanium
CID 170847451
chromium(3+);4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate
CID 170839863
3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
CID 135484044
1-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]naphthalen-2-olate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate
CID 170854172
hydron;iron;tris(2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate)
CID 163360267
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
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
chromium;bis(4-[(4-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one);hexane-1,6-diamine;hydron
CID 163360375
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

Frequently Asked Questions

What is the IUPAC name of CID 137216235?
The IUPAC name of CID 137216235 (CID 137216235) is not available.
What is the SMILES notation for CID 137216235?
The canonical SMILES for CID 137216235 is Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12.Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1O.[Cr].[Na].[Na].
What is the InChIKey of CID 137216235?
The InChIKey is MPMCKWJBRSCVIQ-DJDCDKRXSA-N. The full InChI is InChI=1S/C20H16N4O5S.C16H13N5O4.Cr.2Na/c1-12-18(20(26)24(23-12)13-7-3-2-4-8-13)21-22-19-15-10-6-5-9-14(15)17(11-16(19)25)30(27,28)29;1-10-15(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;;;/h2-11,23,25H,1H3,(H,27,28,29);2-9,19,22H,1H3;;;/b22-21+;18-17+;;;.
What are the key properties of CID 137216235?
CID 137216235 has a molecular weight of 861.72 g/mol, XLogP of 6.73, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137216235 is sourced from PubChem (CID 137216235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).