tris(4-[(4-tert-butylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-olate);cobalt(3+);methanol

C63H75CoN12O6 — CID 139154272

IUPACtris(4-[(4-tert-butylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-olate);cobalt(3+);methanol
SMILESCO.CO.CO.Cc1nn(-c2ccccc2)c([O-])c1/N=N/c1ccc(C(C)(C)C)cc1.Cc1nn(-c2ccccc2)c([O-])c1/N=N/c1ccc(C(C)(C)C)cc1.Cc1nn(-c2ccccc2)c([O-])c1/N=N/c1ccc(C(C)(C)C)cc1.[Co+3]
InChIInChI=1S/3C20H22N4O.3CH4O.Co/c3*1-14-18(19(25)24(23-14)17-8-6-5-7-9-17)22-21-16-12-10-15(11-13-16)20(2,3)4;3*1-2;/h3*5-13,25H,1-4H3;3*2H,1H3;/q;;;;;;+3/p-3/b3*22-21+;;;;
InChIKeyLSUNCWQBGDNKNI-KKNZIYQTSA-K
MW1155.30 g/mol
LogP13.72
Rot. Bonds9

About tris(4-[(4-tert-butylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-olate);cobalt(3+);methanol

tris(4-[(4-tert-butylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-olate);cobalt(3+);methanol (PubChem CID 139154272) has the molecular formula C63H75CoN12O6 and a molecular weight of 1155.30 g/mol. Its IUPAC name is tris(4-[(4-tert-butylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-olate);cobalt(3+);methanol.

Molecular Properties

Compound Nametris(4-[(4-tert-butylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-olate);cobalt(3+);methanol
PubChem CID139154272
Molecular FormulaC63H75CoN12O6
Molecular Weight1155.30 g/mol
Exact Mass1154.53
IUPAC Nametris(4-[(4-tert-butylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-olate);cobalt(3+);methanol
SMILESCO.CO.CO.Cc1nn(-c2ccccc2)c([O-])c1/N=N/c1ccc(C(C)(C)C)cc1.Cc1nn(-c2ccccc2)c([O-])c1/N=N/c1ccc(C(C)(C)C)cc1.Cc1nn(-c2ccccc2)c([O-])c1/N=N/c1ccc(C(C)(C)C)cc1.[Co+3]
InChIInChI=1S/3C20H22N4O.3CH4O.Co/c3*1-14-18(19(25)24(23-14)17-8-6-5-7-9-17)22-21-16-12-10-15(11-13-16)20(2,3)4;3*1-2;/h3*5-13,25H,1-4H3;3*2H,1H3;/q;;;;;;+3/p-3/b3*22-21+;;;;
InChIKeyLSUNCWQBGDNKNI-KKNZIYQTSA-K
XLogP13.72
TPSA257.49 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.30
LogP ≤ 513.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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

4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]benzoate
CID 7403952
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-phenyldiazene
CID 155817105
chromium(3+);hydron;3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate;2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate
CID 154734666
sodium 3-methyl-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate
CID 102450710
chromium(3+);4-[[5-(2,2-dimethylpropyl)-3-nitro-2-oxidophenyl]diazenyl]-3-methyl-1-phenylpyrazol-5-olate;hydron;3-methyl-4-[(5-methyl-3-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate
CID 171041488
cobalt(3+);1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate
CID 170839867
4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methyl-1-phenylpyrazol-5-olate
CID 140654635
(4-tert-butylphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913484
N-(4-tert-butylphenyl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
CID 26102988
copper bis(3-methyl-1-phenyl-4-propanoylpyrazol-5-olate)
CID 6515106
sodium;cobalt(3+);bis(3-methyl-4-[[2-oxido-5-(3-propan-2-yloxypropylsulfamoyl)phenyl]diazenyl]-1-phenylpyrazol-5-olate)
CID 154734710
1-[5-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]phenyl]-2-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 10027488

Frequently Asked Questions

What is the IUPAC name of tris(4-[(4-tert-butylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-olate);cobalt(3+);methanol?
The IUPAC name of tris(4-[(4-tert-butylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-olate);cobalt(3+);methanol (CID 139154272) is tris(4-[(4-tert-butylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-olate);cobalt(3+);methanol.
What is the SMILES notation for tris(4-[(4-tert-butylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-olate);cobalt(3+);methanol?
The canonical SMILES for tris(4-[(4-tert-butylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-olate);cobalt(3+);methanol is CO.CO.CO.Cc1nn(-c2ccccc2)c([O-])c1/N=N/c1ccc(C(C)(C)C)cc1.Cc1nn(-c2ccccc2)c([O-])c1/N=N/c1ccc(C(C)(C)C)cc1.Cc1nn(-c2ccccc2)c([O-])c1/N=N/c1ccc(C(C)(C)C)cc1.[Co+3].
What is the InChIKey of tris(4-[(4-tert-butylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-olate);cobalt(3+);methanol?
The InChIKey is LSUNCWQBGDNKNI-KKNZIYQTSA-K. The full InChI is InChI=1S/3C20H22N4O.3CH4O.Co/c3*1-14-18(19(25)24(23-14)17-8-6-5-7-9-17)22-21-16-12-10-15(11-13-16)20(2,3)4;3*1-2;/h3*5-13,25H,1-4H3;3*2H,1H3;/q;;;;;;+3/p-3/b3*22-21+;;;;.
What are the key properties of tris(4-[(4-tert-butylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-olate);cobalt(3+);methanol?
tris(4-[(4-tert-butylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-olate);cobalt(3+);methanol has a molecular weight of 1155.30 g/mol, XLogP of 13.72, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-[(4-tert-butylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-olate);cobalt(3+);methanol is sourced from PubChem (CID 139154272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).