diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C109H100F6Ir4N14O4P-5 — CID 159485797

IUPACdiphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCC(=O)C=C(C)O.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(C[PH+](c2ccccc2)c2ccccc2)[n-]n1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C18H17N2.C17H13F3N2P.C9H5F3N3.C6H5NO2.C5H8O2.4Ir/c4*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;18-17(19,20)16-11-13(21-22-16)12-23(14-7-3-1-4-8-14)15-9-5-2-6-10-15;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h4*4-7,9-12H,1-3H3;1-11H,12H2;1-5H;1-4H,(H,8,9);3,6H,1-2H3;;;;/q6*-1;;;;;;/p+1
InChIKeyHYGRUWZSHCWWFN-UHFFFAOYSA-O
MW2583.92 g/mol
LogP24.41
Rot. Bonds15

About diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 159485797) has the molecular formula C109H100F6Ir4N14O4P-5 and a molecular weight of 2583.92 g/mol. Its IUPAC name is diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Namediphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID159485797
Molecular FormulaC109H100F6Ir4N14O4P-5
Molecular Weight2583.92 g/mol
Exact Mass2585.62
IUPAC Namediphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCC(=O)C=C(C)O.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(C[PH+](c2ccccc2)c2ccccc2)[n-]n1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C18H17N2.C17H13F3N2P.C9H5F3N3.C6H5NO2.C5H8O2.4Ir/c4*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;18-17(19,20)16-11-13(21-22-16)12-23(14-7-3-1-4-8-14)15-9-5-2-6-10-15;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h4*4-7,9-12H,1-3H3;1-11H,12H2;1-5H;1-4H,(H,8,9);3,6H,1-2H3;;;;/q6*-1;;;;;;/p+1
InChIKeyHYGRUWZSHCWWFN-UHFFFAOYSA-O
XLogP24.41
TPSA225.64 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002583.92
LogP ≤ 524.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

2-(4,5-Diphenylimidazol-3-id-2-yl)pyridine;2-(4-methylimidazol-1-id-2-yl)pyridine;3-methyl-5-pyrazol-1-ylpyrazol-1-ide;pyridine-2-carboxylic acid;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide;2-pyridin-2-ylpropan-2-ol;ZINC
CID 157093036
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 157230279
2-[3,4-Bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2-fluoroimidazol-3-id-4-yl)pyridine;2-(3-fluoropyrazol-1-id-5-yl)pyridine;2-(5-fluoropyrrol-1-id-2-yl)pyridine;pentakis(iridium);pentakis(pyridine-2-carboxylic acid);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 157335050
CID 157464434
CID 157464434
Benzoic acid;diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;bis(iridium);bis(iridium(3+));4-methanidyl-2-methylpenta-1,3-diene;5-phenyl-3-(trifluoromethyl)pyrazol-1-ide;tetrakis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
CID 157518683
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 157533021
Bis(1-benzyl-2-phenyl-4,5-dihydroimidazole);bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole);2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;tris(4-hydroxypent-3-en-2-one);dodecakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;methane;2-(4-methoxybenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]-4,5-dihydroimidazole;tris(1-methyl-2-phenyl-4,5-dihydroimidazole);1-phenyl-2-phenyl-4,5-dihydroimidazole;tris(pyridine-2-carboxylic acid)
CID 158086165
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 158159554
2-[3,5-Bis[3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-yl]phenyl]-3-(2-methylphenyl)imidazo[4,5-b]pyridine;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(iridium);bis(2-phenylpyridine);pyridine-2-carboxylic acid;quinolin-8-ol;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 158289506
Bis(3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole);tetrakis(iridium);bis(4-phenyl-3-phenyl-5-(1,1,2,2-tetrafluoropropyl)-1,2,4-triazole);bis(pyridine-2-carboxylic acid);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
CID 158442352
CID 158572636
CID 158572636
CID 158785760
CID 158785760

Frequently Asked Questions

What is the IUPAC name of diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 159485797) is diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CC(=O)C=C(C)O.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(C[PH+](c2ccccc2)c2ccccc2)[n-]n1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is HYGRUWZSHCWWFN-UHFFFAOYSA-O. The full InChI is InChI=1S/4C18H17N2.C17H13F3N2P.C9H5F3N3.C6H5NO2.C5H8O2.4Ir/c4*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;18-17(19,20)16-11-13(21-22-16)12-23(14-7-3-1-4-8-14)15-9-5-2-6-10-15;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h4*4-7,9-12H,1-3H3;1-11H,12H2;1-5H;1-4H,(H,8,9);3,6H,1-2H3;;;;/q6*-1;;;;;;/p+1.
What are the key properties of diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 2583.92 g/mol, XLogP of 24.41, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 159485797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).