2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;5-(2-methylpropyl)-2-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]quinoline

C90H95Ir3N4O6-3 — CID 160503071

IUPAC2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;5-(2-methylpropyl)-2-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]quinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)CC(=O)C=C(O)CC(C)C.Cc1[c-]c(-c2ccc3c(C)cc(C)cc3n2)cc(C)c1.Cc1cnc2c3[c-]cc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc3c2n1.[2H]C([2H])([2H])c1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/C29H19N2.C21H22N.C19H18N.C11H20O2.2C5H8O2.3Ir/c1-19-18-30-28-24-14-12-22(20-8-4-2-5-9-20)16-26(24)27-17-23(21-10-6-3-7-11-21)13-15-25(27)29(28)31-19;1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;1-12-7-13(2)10-16(9-12)18-6-5-17-15(4)8-14(3)11-19(17)20-18;1-8(2)5-10(12)7-11(13)6-9(3)4;2*1-4(6)3-5(2)7;;;/h2-13,15-18H,1H3;5-9,11-12,14H,10H2,1-4H3;5-9,11H,1-4H3;7-9,12H,5-6H2,1-4H3;2*3,6H,1-2H3;;;/q3*-1;;;;;;/i;4D3;;;;;;;
InChIKeyGORFNUXLCILMKQ-PQPBCGGDSA-N
MW1908.44 g/mol
LogP22.99
Rot. Bonds14

About 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;5-(2-methylpropyl)-2-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]quinoline

2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;5-(2-methylpropyl)-2-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]quinoline (PubChem CID 160503071) has the molecular formula C90H95Ir3N4O6-3 and a molecular weight of 1908.44 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;5-(2-methylpropyl)-2-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]quinoline.

Molecular Properties

Compound Name2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;5-(2-methylpropyl)-2-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]quinoline
PubChem CID160503071
Molecular FormulaC90H95Ir3N4O6-3
Molecular Weight1908.44 g/mol
Exact Mass1909.63
IUPAC Name2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;5-(2-methylpropyl)-2-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]quinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)CC(=O)C=C(O)CC(C)C.Cc1[c-]c(-c2ccc3c(C)cc(C)cc3n2)cc(C)c1.Cc1cnc2c3[c-]cc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc3c2n1.[2H]C([2H])([2H])c1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/C29H19N2.C21H22N.C19H18N.C11H20O2.2C5H8O2.3Ir/c1-19-18-30-28-24-14-12-22(20-8-4-2-5-9-20)16-26(24)27-17-23(21-10-6-3-7-11-21)13-15-25(27)29(28)31-19;1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;1-12-7-13(2)10-16(9-12)18-6-5-17-15(4)8-14(3)11-19(17)20-18;1-8(2)5-10(12)7-11(13)6-9(3)4;2*1-4(6)3-5(2)7;;;/h2-13,15-18H,1H3;5-9,11-12,14H,10H2,1-4H3;5-9,11H,1-4H3;7-9,12H,5-6H2,1-4H3;2*3,6H,1-2H3;;;/q3*-1;;;;;;/i;4D3;;;;;;;
InChIKeyGORFNUXLCILMKQ-PQPBCGGDSA-N
XLogP22.99
TPSA163.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001908.44
LogP ≤ 522.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;5-(2-methylpropyl)-2-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]quinoline with MolForge

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Related Compounds

3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium)
CID 159893845
2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;4-hydroxypent-3-en-2-one;tris(iridium);3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;1-phenylisoquinoline
CID 161346191
tris(2-(3,5-dimethylbenzene-6-id-1-yl)-6-(4-methylphenyl)-4-(2-methylpropyl)quinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 163976504
tris(2-(3,5-dimethylbenzene-6-id-1-yl)-6-(4-methylphenyl)-4-(2-methylpropyl)quinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);5-phenyl-2-phenylpyridine;2-phenylpyridine
CID 157492358
5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(5-tert-butyl-2-phenylpyridine);2-(3H-dibenzofuran-3-id-2-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-6-methyl-4-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-(3,5-dimethylphenyl)-2-phenylpyridine;bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);bis(4-hydroxypent-3-en-2-one);octakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(4-methylphenyl)-2-phenylpyridine;bis(5-methyl-2-phenylpyridine)
CID 158100102
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;6-fluoro-4-(2-methylpropyl)-2-phenylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);6-methyl-2-(3-methylbenzene-6-id-1-yl)-4-(4-methylphenyl)quinoline;6-methyl-2-(4-methylbenzene-6-id-1-yl)-4-(4-methylphenyl)quinoline
CID 158331007
2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;7-methyl-2-phenylquinoline;2-(2H-naphthalen-2-id-1-yl)benzotriazole
CID 161296373
2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;4-[4-(2-methylpropyl)phenyl]-2-phenylpyridine
CID 159459244
2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 155627665
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162314
2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;7-methyl-2-phenylquinoline;2-(2H-naphthalen-2-id-1-yl)benzotriazole;1-phenylisoquinoline
CID 158615946
2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzofuro[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzothiolo[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenyl-[1]benzofuro[3,2-g]quinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium)
CID 160794320

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;5-(2-methylpropyl)-2-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]quinoline?
The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;5-(2-methylpropyl)-2-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]quinoline (CID 160503071) is 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;5-(2-methylpropyl)-2-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]quinoline.
What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;5-(2-methylpropyl)-2-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]quinoline?
The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;5-(2-methylpropyl)-2-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]quinoline is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)CC(=O)C=C(O)CC(C)C.Cc1[c-]c(-c2ccc3c(C)cc(C)cc3n2)cc(C)c1.Cc1cnc2c3[c-]cc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc3c2n1.[2H]C([2H])([2H])c1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.[Ir].[Ir].[Ir].
What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;5-(2-methylpropyl)-2-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]quinoline?
The InChIKey is GORFNUXLCILMKQ-PQPBCGGDSA-N. The full InChI is InChI=1S/C29H19N2.C21H22N.C19H18N.C11H20O2.2C5H8O2.3Ir/c1-19-18-30-28-24-14-12-22(20-8-4-2-5-9-20)16-26(24)27-17-23(21-10-6-3-7-11-21)13-15-25(27)29(28)31-19;1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;1-12-7-13(2)10-16(9-12)18-6-5-17-15(4)8-14(3)11-19(17)20-18;1-8(2)5-10(12)7-11(13)6-9(3)4;2*1-4(6)3-5(2)7;;;/h2-13,15-18H,1H3;5-9,11-12,14H,10H2,1-4H3;5-9,11H,1-4H3;7-9,12H,5-6H2,1-4H3;2*3,6H,1-2H3;;;/q3*-1;;;;;;/i;4D3;;;;;;;.
What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;5-(2-methylpropyl)-2-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]quinoline?
2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;5-(2-methylpropyl)-2-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]quinoline has a molecular weight of 1908.44 g/mol, XLogP of 22.99, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;5-(2-methylpropyl)-2-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]quinoline is sourced from PubChem (CID 160503071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).