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

C74H79F6Ir9N6O16- — CID 160741657

IUPAC1,1,1,5,5,5-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
SMILESC/N=C/c1ccccc1O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(C=C(O)c1ccccc1)c1ccccc1.O=C(O)C1CCC[N-]1.O=C(O)c1ccc2ccccc2n1.O=C(O)c1ccccn1.Oc1ccccc1-n1cccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C15H12O2.C11H20O2.C10H7NO2.C9H8N2O.C8H9NO.C6H5NO2.C5H2F6O2.C5H8NO2.C5H8O2.9Ir/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-10(2,3)8(12)7-9(13)11(4,5)6;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;12-9-5-2-1-4-8(9)11-7-3-6-10-11;1-9-6-7-4-2-3-5-8(7)10;8-6(9)5-3-1-2-4-7-5;6-4(7,8)2(12)1-3(13)5(9,10)11;7-5(8)4-2-1-3-6-4;1-4(6)3-5(2)7;;;;;;;;;/h1-11,16H;7,12H,1-6H3;1-6H,(H,12,13);1-7,12H;2-6,10H,1H3;1-4H,(H,8,9);1,12H;4H,1-3H2,(H,7,8);3,6H,1-2H3;;;;;;;;;/q;;;;;;;-1;;;;;;;;;;/b;;;;9-6+;;;;;;;;;;;;;
InChIKeyLIQRUDLXKGVJQP-ADULCBTESA-N
MW3152.41 g/mol
LogP16.03
Rot. Bonds11

About 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

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 (PubChem CID 160741657) has the molecular formula C74H79F6Ir9N6O16- and a molecular weight of 3152.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,1,5,5,5-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
PubChem CID160741657
Molecular FormulaC74H79F6Ir9N6O16-
Molecular Weight3152.41 g/mol
Exact Mass3158.21
IUPAC Name1,1,1,5,5,5-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
SMILESC/N=C/c1ccccc1O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(C=C(O)c1ccccc1)c1ccccc1.O=C(O)C1CCC[N-]1.O=C(O)c1ccc2ccccc2n1.O=C(O)c1ccccn1.Oc1ccccc1-n1cccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C15H12O2.C11H20O2.C10H7NO2.C9H8N2O.C8H9NO.C6H5NO2.C5H2F6O2.C5H8NO2.C5H8O2.9Ir/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-10(2,3)8(12)7-9(13)11(4,5)6;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;12-9-5-2-1-4-8(9)11-7-3-6-10-11;1-9-6-7-4-2-3-5-8(7)10;8-6(9)5-3-1-2-4-7-5;6-4(7,8)2(12)1-3(13)5(9,10)11;7-5(8)4-2-1-3-6-4;1-4(6)3-5(2)7;;;;;;;;;/h1-11,16H;7,12H,1-6H3;1-6H,(H,12,13);1-7,12H;2-6,10H,1H3;1-4H,(H,8,9);1,12H;4H,1-3H2,(H,7,8);3,6H,1-2H3;;;;;;;;;/q;;;;;;;-1;;;;;;;;;;/b;;;;9-6+;;;;;;;;;;;;;
InChIKeyLIQRUDLXKGVJQP-ADULCBTESA-N
XLogP16.03
TPSA371.62 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003152.41
LogP ≤ 516.03
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 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
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-(methyliminomethyl)phenol;N-methylquinolin-8-amine;1H-pyrazol-1-ium-1-yl-(1H-pyrazol-2-ium-2-yl)-di(pyrazol-1-yl)boranuide;pyridine-2-carboxylic acid;quinolin-8-ol
CID 160164664
3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;quinoline-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione
CID 161492264
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-(methyliminomethyl)phenol;N-methylquinolin-8-amine;1H-pyrazol-2-ium-2-yl-tri(pyrazol-1-yl)boranuide;pyridine-2-carboxylic acid;quinolin-8-ol
CID 167712910
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
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
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
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
2-(3-Tert-butylpyrazol-1-id-5-yl)pyridine;bis(2,6-di(phenyl)pyridine);bis(2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol);tetrakis(iridium);pyridine-2-carboxylic acid;6-pyridin-2-ylpyridine-2-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)phenol
CID 158541732
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C/c1ccccc1O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(C=C(O)c1ccccc1)c1ccccc1.O=C(O)C1CCC[N-]1.O=C(O)c1ccc2ccccc2n1.O=C(O)c1ccccn1.Oc1ccccc1-n1cccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 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?
The InChIKey is LIQRUDLXKGVJQP-ADULCBTESA-N. The full InChI is InChI=1S/C15H12O2.C11H20O2.C10H7NO2.C9H8N2O.C8H9NO.C6H5NO2.C5H2F6O2.C5H8NO2.C5H8O2.9Ir/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-10(2,3)8(12)7-9(13)11(4,5)6;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;12-9-5-2-1-4-8(9)11-7-3-6-10-11;1-9-6-7-4-2-3-5-8(7)10;8-6(9)5-3-1-2-4-7-5;6-4(7,8)2(12)1-3(13)5(9,10)11;7-5(8)4-2-1-3-6-4;1-4(6)3-5(2)7;;;;;;;;;/h1-11,16H;7,12H,1-6H3;1-6H,(H,12,13);1-7,12H;2-6,10H,1H3;1-4H,(H,8,9);1,12H;4H,1-3H2,(H,7,8);3,6H,1-2H3;;;;;;;;;/q;;;;;;;-1;;;;;;;;;;/b;;;;9-6+;;;;;;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 3152.41 g/mol, XLogP of 16.03, 11 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160741657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).