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

C66H70F6Ir8N5O15- — CID 158851604

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;octakis(iridium);2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;quinoline-2-carboxylic acid
SMILESCC(=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]
InChIInChI=1S/C15H12O2.C11H20O2.C10H7NO2.C9H8N2O.C6H5NO2.C5H2F6O2.C5H8NO2.C5H8O2.8Ir/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;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;1-4H,(H,8,9);1,12H;4H,1-3H2,(H,7,8);3,6H,1-2H3;;;;;;;;/q;;;;;;-1;;;;;;;;;
InChIKeyIOQRJXVAYDREOM-UHFFFAOYSA-N
MW2825.03 g/mol
LogP14.60
Rot. Bonds10

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;octakis(iridium);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;octakis(iridium);2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;quinoline-2-carboxylic acid (PubChem CID 158851604) has the molecular formula C66H70F6Ir8N5O15- and a molecular weight of 2825.03 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;octakis(iridium);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;octakis(iridium);2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;quinoline-2-carboxylic acid
PubChem CID158851604
Molecular FormulaC66H70F6Ir8N5O15-
Molecular Weight2825.03 g/mol
Exact Mass2830.18
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;octakis(iridium);2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;quinoline-2-carboxylic acid
SMILESCC(=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]
InChIInChI=1S/C15H12O2.C11H20O2.C10H7NO2.C9H8N2O.C6H5NO2.C5H2F6O2.C5H8NO2.C5H8O2.8Ir/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;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;1-4H,(H,8,9);1,12H;4H,1-3H2,(H,7,8);3,6H,1-2H3;;;;;;;;/q;;;;;;-1;;;;;;;;;
InChIKeyIOQRJXVAYDREOM-UHFFFAOYSA-N
XLogP14.60
TPSA339.03 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002825.03
LogP ≤ 514.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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;octakis(iridium);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

2,6-bis(2-phenylpropan-2-yl)pyridine;2,6-bis[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;bis(iridium);bis(iridium(3+));1-[3-(4H-pyrazol-1-ium-1-yl)benzene-2-id-1-yl]pyrazole;1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole;bis(pyridine-2,6-dicarboxylic acid);2-[2-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]propan-2-yl]pyridine;2-[2-[5-(2-pyridin-2-ylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine
CID 158041425
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
CID 158431115
CID 158431115
2,6-Bis(2-phenylpropan-2-yl)pyridine;bis(iridium);bis(iridium(3+));2-[2-(4-methylbenzene-6-id-1-yl)propan-2-yl]-6-[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;bis(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);bis(pyridine-2,6-dicarboxylic acid);2-[2-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]propan-2-yl]pyridine;2-[2-[5-(2-pyridin-2-ylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine
CID 158675326
2,6-Bis[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;tris(iridium);2-[2-[5-(2-phenylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole;bis(pyridine-2,6-dicarboxylic acid);2-[2-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]propan-2-yl]pyridine
CID 159009010
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
2,6-Bis(2-phenylpropan-2-yl)pyridine;2,6-bis[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;bis(iridium);bis(iridium(3+));bis(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);bis(pyridine-2,6-dicarboxylic acid);2-[2-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]propan-2-yl]pyridine;2-[2-[5-(2-pyridin-2-ylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine
CID 160191597
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
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

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;octakis(iridium);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;octakis(iridium);2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;quinoline-2-carboxylic acid (CID 158851604) 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;octakis(iridium);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;octakis(iridium);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;octakis(iridium);2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;quinoline-2-carboxylic acid is 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].
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;octakis(iridium);2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;quinoline-2-carboxylic acid?
The InChIKey is IOQRJXVAYDREOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2.C11H20O2.C10H7NO2.C9H8N2O.C6H5NO2.C5H2F6O2.C5H8NO2.C5H8O2.8Ir/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;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;1-4H,(H,8,9);1,12H;4H,1-3H2,(H,7,8);3,6H,1-2H3;;;;;;;;/q;;;;;;-1;;;;;;;;;.
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;octakis(iridium);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;octakis(iridium);2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;quinoline-2-carboxylic acid has a molecular weight of 2825.03 g/mol, XLogP of 14.60, 10 rotatable bonds, 8 hydrogen bond donors, and 16 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;octakis(iridium);2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;quinoline-2-carboxylic acid is sourced from PubChem (CID 158851604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).