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

C92H81Ir3N5O4-2 — CID 161346191

About 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

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 (PubChem CID 161346191) has the molecular formula C92H81Ir3N5O4-2 and a molecular weight of 1897.34 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161346191
• Molecular Formula: C92H81Ir3N5O4-2
• Molecular Weight: 1897.34 g/mol
• Exact Mass: 1898.52
• IUPAC Name: 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
• SMILES: CC(=O)C=C(C)O.CC(C)C(=O)C=C(O)C(C)C.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1cc2ccccc2[n+]2c1-c1ccccc1C2.Cc1cnc2c3[c-]cc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc3c2n1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C29H19N2.2C17H14N.C15H10N.C9H16O2.C5H8O2.3Ir/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;1-12-10-13-6-3-5-9-16(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;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-6(2)8(10)5-9(11)7(3)4;1-4(6)3-5(2)7;;;/h2-13,15-18H,1H3;2-10H,11H2,1H3;3-10H,1-2H3;1-7,9-11H;5-7,10H,1-4H3;3,6H,1-2H3;;;/q-1;+1;2*-1
• InChIKey: GDVAWSFHKDCMKK-UHFFFAOYSA-N
• XLogP: 22.20
• TPSA: 130.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1897.34
LogP ≤ 5	22.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)C=C(C)O.CC(C)C(=O)C=C(O)C(C)C.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1cc2ccccc2[n+]2c1-c1ccccc1C2.Cc1cnc2c3[c-]cc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc3c2n1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of 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?

The InChIKey is GDVAWSFHKDCMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N2.2C17H14N.C15H10N.C9H16O2.C5H8O2.3Ir/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;1-12-10-13-6-3-5-9-16(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;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-6(2)8(10)5-9(11)7(3)4;1-4(6)3-5(2)7;;;/h2-13,15-18H,1H3;2-10H,11H2,1H3;3-10H,1-2H3;1-7,9-11H;5-7,10H,1-4H3;3,6H,1-2H3;;;/q-1;+1;2*-1;;;;;.

What are the key properties of 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?

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 has a molecular weight of 1897.34 g/mol, XLogP of 22.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161346191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).