bis(dimethyl(phenyl)phosphanium);tris(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;3-methyl-5-phenylpyrazol-1-ide;osmium;1-phenyl-2-phenylbenzimidazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C106H102F3Ir3N9O6OsP2-4 — CID 163581281

IUPACbis(dimethyl(phenyl)phosphanium);tris(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;3-methyl-5-phenylpyrazol-1-ide;osmium;1-phenyl-2-phenylbenzimidazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.C[PH+](C)c1ccccc1.C[PH+](C)c1ccccc1.Cc1cc(-c2[c-]ccc3ccccc23)nc2ccccc12.Cc1cc(-c2[c-]cccc2)[n-]n1.Cc1cc[c-]c(-c2ccc3ccc(C)cc3n2)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Os].[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C20H14N.C19H13N2.C17H14N.C10H8N2.C9H5F3N3.2C8H11P.3C5H8O2.3Ir.Os/c1-14-13-20(21-19-12-5-4-9-16(14)19)18-11-6-8-15-7-2-3-10-17(15)18;1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-12-4-3-5-15(10-12)16-9-8-14-7-6-13(2)11-17(14)18-16;1-8-7-10(12-11-8)9-5-3-2-4-6-9;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;2*1-9(2)8-6-4-3-5-7-8;3*1-4(6)3-5(2)7;;;;/h2-10,12-13H,1H3;1-9,11-14H;3-4,6-11H,1-2H3;2-5,7H,1H3;1-5H;2*3-7H,1-2H3;3*3,6H,1-2H3;;;;/q3*-1;-2;-1;;;;;;;;;/p+2
InChIKeySDYDFBZVSPKVOS-UHFFFAOYSA-P
MW2483.86 g/mol
LogP24.58
Rot. Bonds11

About bis(dimethyl(phenyl)phosphanium);tris(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;3-methyl-5-phenylpyrazol-1-ide;osmium;1-phenyl-2-phenylbenzimidazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

bis(dimethyl(phenyl)phosphanium);tris(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;3-methyl-5-phenylpyrazol-1-ide;osmium;1-phenyl-2-phenylbenzimidazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 163581281) has the molecular formula C106H102F3Ir3N9O6OsP2-4 and a molecular weight of 2483.86 g/mol. Its IUPAC name is bis(dimethyl(phenyl)phosphanium);tris(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;3-methyl-5-phenylpyrazol-1-ide;osmium;1-phenyl-2-phenylbenzimidazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Namebis(dimethyl(phenyl)phosphanium);tris(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;3-methyl-5-phenylpyrazol-1-ide;osmium;1-phenyl-2-phenylbenzimidazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID163581281
Molecular FormulaC106H102F3Ir3N9O6OsP2-4
Molecular Weight2483.86 g/mol
Exact Mass2486.59
IUPAC Namebis(dimethyl(phenyl)phosphanium);tris(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;3-methyl-5-phenylpyrazol-1-ide;osmium;1-phenyl-2-phenylbenzimidazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.C[PH+](C)c1ccccc1.C[PH+](C)c1ccccc1.Cc1cc(-c2[c-]ccc3ccccc23)nc2ccccc12.Cc1cc(-c2[c-]cccc2)[n-]n1.Cc1cc[c-]c(-c2ccc3ccc(C)cc3n2)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Os].[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C20H14N.C19H13N2.C17H14N.C10H8N2.C9H5F3N3.2C8H11P.3C5H8O2.3Ir.Os/c1-14-13-20(21-19-12-5-4-9-16(14)19)18-11-6-8-15-7-2-3-10-17(15)18;1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-12-4-3-5-15(10-12)16-9-8-14-7-6-13(2)11-17(14)18-16;1-8-7-10(12-11-8)9-5-3-2-4-6-9;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;2*1-9(2)8-6-4-3-5-7-8;3*1-4(6)3-5(2)7;;;;/h2-10,12-13H,1H3;1-9,11-14H;3-4,6-11H,1-2H3;2-5,7H,1H3;1-5H;2*3-7H,1-2H3;3*3,6H,1-2H3;;;;/q3*-1;-2;-1;;;;;;;;;/p+2
InChIKeySDYDFBZVSPKVOS-UHFFFAOYSA-P
XLogP24.58
TPSA222.37 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002483.86
LogP ≤ 524.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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

bis(dimethyl(phenyl)phosphanium);tris(4-hydroxypent-3-en-2-one);hexakis(iridium);4-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine;7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;4-methyl-2-(2H-naphthalen-2-id-1-yl)-1H-naphthalen-1-ide;3-methyl-2-phenylpyridine;2-(5-methylpyrazol-2-id-3-yl)pyridine;osmium(2+);1-phenyl-2-phenylbenzimidazole;2-phenylpyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 161445494
2-(2,4-difluorobenzene-6-id-1-yl)-6-[9-[6-(2,4-difluorobenzene-6-id-1-yl)-2-pyridinyl]fluoren-9-yl]pyridine;bis(dimethyl(phenyl)phosphanium);3,4-dimethyl-2-phenylpyridine;3,5-dimethyl-2-phenylpyridine;4-hydroxypent-3-en-2-one;octakis(iridium);4-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;2-(5-methylpyrazol-2-id-3-yl)pyridine;osmium(2+);1-phenyl-2-phenylbenzimidazole;2-phenylpyridine;platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 158520260
CID 159328419
CID 159328419
CID 163628998
CID 163628998
CID 162103608
CID 162103608
4-hydroxypent-3-en-2-one;iridium;2-(2H-naphthalen-2-id-1-yl)quinoline
CID 169431906
iridium;1-phenyl-2-phenylbenzimidazole;pyridine-2-carboxylic acid
CID 20826166
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-(3,4-dimethylbenzene-6-id-1-yl)isoquinoline;4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);decakis(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline;3-methyl-2-phenylquinoline;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylquinoline
CID 159021460
diphenyl(phenylmethyl)phosphanium;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58567852
4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine)
CID 161433319
3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;3-methyl-2-phenyl-2H-quinolin-1-ide;1-phenyl-3-[9-(1-phenylisoquinolin-3-yl)fluoren-9-yl]isoquinoline;bis(platinum(2+));2-[8-(3-pyridin-2-ylbenzene-2-id-1-yl)-1H-naphthalen-1-id-2-yl]pyridine
CID 162035878
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine)
CID 160696340

Frequently Asked Questions

What is the IUPAC name of bis(dimethyl(phenyl)phosphanium);tris(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;3-methyl-5-phenylpyrazol-1-ide;osmium;1-phenyl-2-phenylbenzimidazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of bis(dimethyl(phenyl)phosphanium);tris(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;3-methyl-5-phenylpyrazol-1-ide;osmium;1-phenyl-2-phenylbenzimidazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 163581281) is bis(dimethyl(phenyl)phosphanium);tris(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;3-methyl-5-phenylpyrazol-1-ide;osmium;1-phenyl-2-phenylbenzimidazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for bis(dimethyl(phenyl)phosphanium);tris(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;3-methyl-5-phenylpyrazol-1-ide;osmium;1-phenyl-2-phenylbenzimidazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for bis(dimethyl(phenyl)phosphanium);tris(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;3-methyl-5-phenylpyrazol-1-ide;osmium;1-phenyl-2-phenylbenzimidazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.C[PH+](C)c1ccccc1.C[PH+](C)c1ccccc1.Cc1cc(-c2[c-]ccc3ccccc23)nc2ccccc12.Cc1cc(-c2[c-]cccc2)[n-]n1.Cc1cc[c-]c(-c2ccc3ccc(C)cc3n2)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Os].[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.
What is the InChIKey of bis(dimethyl(phenyl)phosphanium);tris(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;3-methyl-5-phenylpyrazol-1-ide;osmium;1-phenyl-2-phenylbenzimidazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is SDYDFBZVSPKVOS-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H14N.C19H13N2.C17H14N.C10H8N2.C9H5F3N3.2C8H11P.3C5H8O2.3Ir.Os/c1-14-13-20(21-19-12-5-4-9-16(14)19)18-11-6-8-15-7-2-3-10-17(15)18;1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-12-4-3-5-15(10-12)16-9-8-14-7-6-13(2)11-17(14)18-16;1-8-7-10(12-11-8)9-5-3-2-4-6-9;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;2*1-9(2)8-6-4-3-5-7-8;3*1-4(6)3-5(2)7;;;;/h2-10,12-13H,1H3;1-9,11-14H;3-4,6-11H,1-2H3;2-5,7H,1H3;1-5H;2*3-7H,1-2H3;3*3,6H,1-2H3;;;;/q3*-1;-2;-1;;;;;;;;;/p+2.
What are the key properties of bis(dimethyl(phenyl)phosphanium);tris(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;3-methyl-5-phenylpyrazol-1-ide;osmium;1-phenyl-2-phenylbenzimidazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
bis(dimethyl(phenyl)phosphanium);tris(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;3-methyl-5-phenylpyrazol-1-ide;osmium;1-phenyl-2-phenylbenzimidazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 2483.86 g/mol, XLogP of 24.58, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dimethyl(phenyl)phosphanium);tris(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;3-methyl-5-phenylpyrazol-1-ide;osmium;1-phenyl-2-phenylbenzimidazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 163581281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).