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

C142H133Ir5N9O10-4 — CID 161296373

IUPAC2-(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
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)C(=O)C=C(O)C(C)C.Cc1[c-]c(-c2ccc3ccc(C)cc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1cc2ccccc2[n+]2c1-c1ccccc1C2.Cc1ccc2ccc(-c3[c-]cccc3)nc2c1.Cc1cnc2c3[c-]cc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc3c2n1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-n1nc2ccccc2n1
InChIInChI=1S/C29H19N2.C18H16N.2C17H14N.C16H10N3.C16H12N.C9H16O2.4C5H8O2.5Ir/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;1-12-4-5-15-6-7-17(19-18(15)11-12)16-9-13(2)8-14(3)10-16;1-12-10-13-6-3-5-9-16(13)18-11-14-7-2-4-8-15(14)17(12)18;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-2-8-13-12(6-1)7-5-11-16(13)19-17-14-9-3-4-10-15(14)18-19;1-12-7-8-14-9-10-15(17-16(14)11-12)13-5-3-2-4-6-13;1-6(2)8(10)5-9(11)7(3)4;4*1-4(6)3-5(2)7;;;;;/h2-13,15-18H,1H3;4-9,11H,1-3H3;2-10H,11H2,1H3;3-10H,1-2H3;1-10H;2-5,7-11H,1H3;5-7,10H,1-4H3;4*3,6H,1-2H3;;;;;/q2*-1;+1;3*-1;;;;;;;;;;
InChIKeyONCPMZYPGYPDDI-UHFFFAOYSA-N
MW3086.76 g/mol
LogP33.62
Rot. Bonds13

About 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

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 (PubChem CID 161296373) has the molecular formula C142H133Ir5N9O10-4 and a molecular weight of 3086.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID161296373
Molecular FormulaC142H133Ir5N9O10-4
Molecular Weight3086.76 g/mol
Exact Mass3088.83
IUPAC Name2-(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
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)C(=O)C=C(O)C(C)C.Cc1[c-]c(-c2ccc3ccc(C)cc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1cc2ccccc2[n+]2c1-c1ccccc1C2.Cc1ccc2ccc(-c3[c-]cccc3)nc2c1.Cc1cnc2c3[c-]cc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc3c2n1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-n1nc2ccccc2n1
InChIInChI=1S/C29H19N2.C18H16N.2C17H14N.C16H10N3.C16H12N.C9H16O2.4C5H8O2.5Ir/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;1-12-4-5-15-6-7-17(19-18(15)11-12)16-9-13(2)8-14(3)10-16;1-12-10-13-6-3-5-9-16(13)18-11-14-7-2-4-8-15(14)17(12)18;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-2-8-13-12(6-1)7-5-11-16(13)19-17-14-9-3-4-10-15(14)18-19;1-12-7-8-14-9-10-15(17-16(14)11-12)13-5-3-2-4-6-13;1-6(2)8(10)5-9(11)7(3)4;4*1-4(6)3-5(2)7;;;;;/h2-13,15-18H,1H3;4-9,11H,1-3H3;2-10H,11H2,1H3;3-10H,1-2H3;1-10H;2-5,7-11H,1H3;5-7,10H,1-4H3;4*3,6H,1-2H3;;;;;/q2*-1;+1;3*-1;;;;;;;;;;
InChIKeyONCPMZYPGYPDDI-UHFFFAOYSA-N
XLogP33.62
TPSA285.54 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003086.76
LogP ≤ 533.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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)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
2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;tris(4-hydroxypent-3-en-2-one);(Z)-4-hydroxypent-3-en-2-one;(6-iminocyclohexa-2,4-dien-1-ylidene)azanide;tetrakis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;3-methyl-2-phenylquinoline;2H-naphthalen-2-id-1-amine;1-phenylisoquinoline;N-phenyl-6-phenyl-N-(6-phenyl-2-pyridinyl)pyridin-2-amine;platinum;platinum(2+)
CID 157455367
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);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;hexakis(4-hydroxypent-3-en-2-one);heptakis(iridium);methane;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;7-methyl-2-phenylquinoline;2,3,7,8,12,13,17,18-octaethylporphyrin;1-phenylisoquinoline;2-phenylquinoline;platinum;quinolin-8-ol
CID 158695577
2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;10-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium
CID 158037382
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
2-(2,4-dimethylbenzene-6-id-1-yl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine
CID 161144340
2-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);2-(3-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3-methylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinoline;9-(2-methylpropyl)-2-quinolin-2-yl-3H-carbazol-3-ide;2-(3H-naphthalen-3-id-2-yl)quinoline
CID 162216720
10H-benzo[h]quinolin-10-ide;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(7-methyl-2-phenylquinoline);2-phenylquinoline
CID 161247551
2-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-7-propylquinoline;2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;4-(2,4-dimethylphenyl)-2-phenylpyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)-4-phenylpyridine
CID 159460176
10H-benzo[h]quinolin-10-ide;bis(4-hydroxypent-3-en-2-one);bis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline
CID 160647236
[6-(4-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-phenylmethanone;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-(4-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-(4-methylbenzene-6-id-1-yl)-4-phenylquinoline;phenyl-(6-phenyl-3-pyridinyl)methanone;bis(2-phenylquinoline)
CID 162057448

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)C(=O)C=C(O)C(C)C.Cc1[c-]c(-c2ccc3ccc(C)cc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1cc2ccccc2[n+]2c1-c1ccccc1C2.Cc1ccc2ccc(-c3[c-]cccc3)nc2c1.Cc1cnc2c3[c-]cc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc3c2n1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.
What is the InChIKey of 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?
The InChIKey is ONCPMZYPGYPDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N2.C18H16N.2C17H14N.C16H10N3.C16H12N.C9H16O2.4C5H8O2.5Ir/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;1-12-4-5-15-6-7-17(19-18(15)11-12)16-9-13(2)8-14(3)10-16;1-12-10-13-6-3-5-9-16(13)18-11-14-7-2-4-8-15(14)17(12)18;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-2-8-13-12(6-1)7-5-11-16(13)19-17-14-9-3-4-10-15(14)18-19;1-12-7-8-14-9-10-15(17-16(14)11-12)13-5-3-2-4-6-13;1-6(2)8(10)5-9(11)7(3)4;4*1-4(6)3-5(2)7;;;;;/h2-13,15-18H,1H3;4-9,11H,1-3H3;2-10H,11H2,1H3;3-10H,1-2H3;1-10H;2-5,7-11H,1H3;5-7,10H,1-4H3;4*3,6H,1-2H3;;;;;/q2*-1;+1;3*-1;;;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 3086.76 g/mol, XLogP of 33.62, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161296373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).