1,5-dimethylpyrazole-3-carboxylic acid;heptakis(iridium);isoquinoline-1-carboxylic acid;isoquinoline-3-carboxylic acid;2-(methyliminomethyl)phenol;1-phenylpyrazole;2-phenylpyridine;quinolin-8-ol

C63H53Ir7N9O8-2 — CID 158931936

IUPAC1,5-dimethylpyrazole-3-carboxylic acid;heptakis(iridium);isoquinoline-1-carboxylic acid;isoquinoline-3-carboxylic acid;2-(methyliminomethyl)phenol;1-phenylpyrazole;2-phenylpyridine;quinolin-8-ol
SMILESC/N=C/c1ccccc1O.Cc1cc(C(=O)O)nn1C.O=C(O)c1cc2ccccc2cn1.O=C(O)c1nccc2ccccc12.Oc1cccc2cccnc12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C11H8N.2C10H7NO2.C9H7N2.C9H7NO.C8H9NO.C6H8N2O2.7Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;1-2-5-9(6-3-1)11-8-4-7-10-11;11-8-5-1-3-7-4-2-6-10-9(7)8;1-9-6-7-4-2-3-5-8(7)10;1-4-3-5(6(9)10)7-8(4)2;;;;;;;/h1-6,8-9H;2*1-6H,(H,12,13);1-5,7-8H;1-6,11H;2-6,10H,1H3;3H,1-2H3,(H,9,10);;;;;;;/q-1;;;-1;;;;;;;;;;/b;;;;;9-6+;;;;;;;;
InChIKeyNVWQRZCKMBMEJQ-UROOXPMVSA-N
MW2409.69 g/mol
LogP11.88
Rot. Bonds6

About 1,5-dimethylpyrazole-3-carboxylic acid;heptakis(iridium);isoquinoline-1-carboxylic acid;isoquinoline-3-carboxylic acid;2-(methyliminomethyl)phenol;1-phenylpyrazole;2-phenylpyridine;quinolin-8-ol

1,5-dimethylpyrazole-3-carboxylic acid;heptakis(iridium);isoquinoline-1-carboxylic acid;isoquinoline-3-carboxylic acid;2-(methyliminomethyl)phenol;1-phenylpyrazole;2-phenylpyridine;quinolin-8-ol (PubChem CID 158931936) has the molecular formula C63H53Ir7N9O8-2 and a molecular weight of 2409.69 g/mol. Its IUPAC name is 1,5-dimethylpyrazole-3-carboxylic acid;heptakis(iridium);isoquinoline-1-carboxylic acid;isoquinoline-3-carboxylic acid;2-(methyliminomethyl)phenol;1-phenylpyrazole;2-phenylpyridine;quinolin-8-ol.

Molecular Properties

Compound Name1,5-dimethylpyrazole-3-carboxylic acid;heptakis(iridium);isoquinoline-1-carboxylic acid;isoquinoline-3-carboxylic acid;2-(methyliminomethyl)phenol;1-phenylpyrazole;2-phenylpyridine;quinolin-8-ol
PubChem CID158931936
Molecular FormulaC63H53Ir7N9O8-2
Molecular Weight2409.69 g/mol
Exact Mass2414.14
IUPAC Name1,5-dimethylpyrazole-3-carboxylic acid;heptakis(iridium);isoquinoline-1-carboxylic acid;isoquinoline-3-carboxylic acid;2-(methyliminomethyl)phenol;1-phenylpyrazole;2-phenylpyridine;quinolin-8-ol
SMILESC/N=C/c1ccccc1O.Cc1cc(C(=O)O)nn1C.O=C(O)c1cc2ccccc2cn1.O=C(O)c1nccc2ccccc12.Oc1cccc2cccnc12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C11H8N.2C10H7NO2.C9H7N2.C9H7NO.C8H9NO.C6H8N2O2.7Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;1-2-5-9(6-3-1)11-8-4-7-10-11;11-8-5-1-3-7-4-2-6-10-9(7)8;1-9-6-7-4-2-3-5-8(7)10;1-4-3-5(6(9)10)7-8(4)2;;;;;;;/h1-6,8-9H;2*1-6H,(H,12,13);1-5,7-8H;1-6,11H;2-6,10H,1H3;3H,1-2H3,(H,9,10);;;;;;;/q-1;;;-1;;;;;;;;;;/b;;;;;9-6+;;;;;;;;
InChIKeyNVWQRZCKMBMEJQ-UROOXPMVSA-N
XLogP11.88
TPSA251.92 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002409.69
LogP ≤ 511.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1,5-dimethylpyrazole-3-carboxylic acid;heptakis(iridium);isoquinoline-1-carboxylic acid;isoquinoline-3-carboxylic acid;2-(methyliminomethyl)phenol;1-phenylpyrazole;2-phenylpyridine;quinolin-8-ol with MolForge

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Related Compounds

1,5-dimethylpyrazole-3-carboxylic acid;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(methyliminomethyl)phenol;N-[(Z)-4-phenyliminopent-2-en-2-yl]aniline;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol
CID 158244230
1,1,1,5,5,5-Hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;octakis(iridium);2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;quinoline-2-carboxylic acid
CID 158851604
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid;quinolin-8-ol;tris(3,4,5,6-tetrafluoropyridine-2-carboxylic acid);2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 160029366
1,1,1,5,5,5-Hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;nonakis(iridium);2-(methyliminomethyl)phenol;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;quinoline-2-carboxylic acid
CID 160741657
2-(3-Tert-butylpyrazol-1-id-5-yl)pyridine;bis(2,6-di(phenyl)pyridine);6-[2-hydroxy-3-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenyl]pyridine-2-carboxylic acid;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;pentakis(iridium);2-phenyl-6-(6-phenyl-2-pyridinyl)pyridine;pyridine-2-carboxylic acid;6-pyridin-2-ylpyridine-2-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)phenol
CID 157050076
3,5-Dimethyl-1-phenylpyrazole;hexakis(iridium);isoquinoline-1-carboxylic acid;pentakis(isoquinoline-3-carboxylic acid);1-(2-methylbenzene-6-id-1-yl)pyrazole;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-(4-methylbenzene-6-id-1-yl)pyrazole;4-methyl-1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole
CID 157074005
2-(3-Tert-butylpyrazol-1-id-5-yl)pyridine;2,6-di(phenyl)pyridine;bis(2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol);tetrakis(iridium);2-phenyl-6-(6-phenyl-2-pyridinyl)pyridine;bis(pyridine-2-carboxylic acid);6-pyridin-2-ylpyridine-2-carboxylic acid
CID 157502803
3,5-Dimethyl-1-phenylpyrazole;hexakis(iridium);hexakis(isoquinoline-1-carboxylic acid);1-(2-methylbenzene-6-id-1-yl)pyrazole;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-(4-methylbenzene-6-id-1-yl)pyrazole;3-methyl-1-phenylpyrazole;4-methyl-1-phenylpyrazole
CID 157570607
Bis(9-(1,5-diphenyl-3-phenylpyrazol-4-yl)carbazole);bis(10-(1,5-diphenyl-3-phenylpyrazol-4-yl)-9,9-diphenylacridine);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(4-methylpyridine-2-carboxylic acid)
CID 158110735
2-(3-Butan-2-yl-2,4-difluorobenzene-6-id-1-yl)pyridine;4-butan-2-yl-1-phenylpyrazole;5-butan-2-yl-2-phenylpyridine;5-butan-2-yl-2-pyridin-2-ylphenol;4-(2,2-dimethylpropyl)-2-phenylpyridine;tetrakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-4-(2-methylpropyl)pyridine;pyridine-2-carboxylic acid;rhodium
CID 158360027
3-[2-(2,6-Dimethylphenyl)benzene-6-id-1-yl]-1-methylpyrazole;1-(2,6-dimethylphenyl)-3-phenylpyrazole;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);iridium;1-methyl-3-phenylindazole;bis(1-methyl-3-phenylpyrazole);3-phenyl-1-(2,4,6-trimethylphenyl)pyrazole;platinum;pyridine-2-carboxylic acid
CID 158370455
2-(3-Tert-butylpyrazol-1-id-5-yl)pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);2-(3-phenylbenzene-2-id-1-yl)pyridine;bis(2-phenyl-1,10-phenanthroline);2-phenyl-6-(6-phenyl-2-pyridinyl)pyridine;pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid
CID 158495069

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethylpyrazole-3-carboxylic acid;heptakis(iridium);isoquinoline-1-carboxylic acid;isoquinoline-3-carboxylic acid;2-(methyliminomethyl)phenol;1-phenylpyrazole;2-phenylpyridine;quinolin-8-ol?
The IUPAC name of 1,5-dimethylpyrazole-3-carboxylic acid;heptakis(iridium);isoquinoline-1-carboxylic acid;isoquinoline-3-carboxylic acid;2-(methyliminomethyl)phenol;1-phenylpyrazole;2-phenylpyridine;quinolin-8-ol (CID 158931936) is 1,5-dimethylpyrazole-3-carboxylic acid;heptakis(iridium);isoquinoline-1-carboxylic acid;isoquinoline-3-carboxylic acid;2-(methyliminomethyl)phenol;1-phenylpyrazole;2-phenylpyridine;quinolin-8-ol.
What is the SMILES notation for 1,5-dimethylpyrazole-3-carboxylic acid;heptakis(iridium);isoquinoline-1-carboxylic acid;isoquinoline-3-carboxylic acid;2-(methyliminomethyl)phenol;1-phenylpyrazole;2-phenylpyridine;quinolin-8-ol?
The canonical SMILES for 1,5-dimethylpyrazole-3-carboxylic acid;heptakis(iridium);isoquinoline-1-carboxylic acid;isoquinoline-3-carboxylic acid;2-(methyliminomethyl)phenol;1-phenylpyrazole;2-phenylpyridine;quinolin-8-ol is C/N=C/c1ccccc1O.Cc1cc(C(=O)O)nn1C.O=C(O)c1cc2ccccc2cn1.O=C(O)c1nccc2ccccc12.Oc1cccc2cccnc12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-n1cccn1.
What is the InChIKey of 1,5-dimethylpyrazole-3-carboxylic acid;heptakis(iridium);isoquinoline-1-carboxylic acid;isoquinoline-3-carboxylic acid;2-(methyliminomethyl)phenol;1-phenylpyrazole;2-phenylpyridine;quinolin-8-ol?
The InChIKey is NVWQRZCKMBMEJQ-UROOXPMVSA-N. The full InChI is InChI=1S/C11H8N.2C10H7NO2.C9H7N2.C9H7NO.C8H9NO.C6H8N2O2.7Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;1-2-5-9(6-3-1)11-8-4-7-10-11;11-8-5-1-3-7-4-2-6-10-9(7)8;1-9-6-7-4-2-3-5-8(7)10;1-4-3-5(6(9)10)7-8(4)2;;;;;;;/h1-6,8-9H;2*1-6H,(H,12,13);1-5,7-8H;1-6,11H;2-6,10H,1H3;3H,1-2H3,(H,9,10);;;;;;;/q-1;;;-1;;;;;;;;;;/b;;;;;9-6+;;;;;;;;.
What are the key properties of 1,5-dimethylpyrazole-3-carboxylic acid;heptakis(iridium);isoquinoline-1-carboxylic acid;isoquinoline-3-carboxylic acid;2-(methyliminomethyl)phenol;1-phenylpyrazole;2-phenylpyridine;quinolin-8-ol?
1,5-dimethylpyrazole-3-carboxylic acid;heptakis(iridium);isoquinoline-1-carboxylic acid;isoquinoline-3-carboxylic acid;2-(methyliminomethyl)phenol;1-phenylpyrazole;2-phenylpyridine;quinolin-8-ol has a molecular weight of 2409.69 g/mol, XLogP of 11.88, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethylpyrazole-3-carboxylic acid;heptakis(iridium);isoquinoline-1-carboxylic acid;isoquinoline-3-carboxylic acid;2-(methyliminomethyl)phenol;1-phenylpyrazole;2-phenylpyridine;quinolin-8-ol is sourced from PubChem (CID 158931936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).