4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluoro-3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;hexakis(iridium);bis(4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline);8-methyl-4-phenylbenzo[f]isoquinoline

C124H91FIr6N6-6 — CID 162182576

About 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluoro-3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;hexakis(iridium);bis(4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline);8-methyl-4-phenylbenzo[f]isoquinoline

4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluoro-3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;hexakis(iridium);bis(4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline);8-methyl-4-phenylbenzo[f]isoquinoline (PubChem CID 162182576) has the molecular formula C124H91FIr6N6-6 and a molecular weight of 2837.43 g/mol. Its IUPAC name is 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluoro-3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;hexakis(iridium);bis(4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline);8-methyl-4-phenylbenzo[f]isoquinoline.

Molecular Properties

• Compound Name: 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluoro-3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;hexakis(iridium);bis(4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline);8-methyl-4-phenylbenzo[f]isoquinoline
• PubChem CID: 162182576
• Molecular Formula: C124H91FIr6N6-6
• Molecular Weight: 2837.43 g/mol
• Exact Mass: 2840.51
• IUPAC Name: 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluoro-3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;hexakis(iridium);bis(4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline);8-methyl-4-phenylbenzo[f]isoquinoline
• SMILES: CC(C)(C)c1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.Cc1[c-]c(-c2nccc3c2ccc2ccccc23)cc(C)c1.Cc1c[c-]c(-c2nccc3c2ccc2ccccc23)cc1.Cc1c[c-]c(-c2nccc3c2ccc2ccccc23)cc1.Cc1cc(-c2nccc3c2ccc2ccccc23)[c-]cc1F.Cc1ccc2c(ccc3c(-c4[c-]cccc4)nccc32)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C23H20N.C21H16N.C20H13FN.3C20H14N.6Ir/c1-23(2,3)18-9-6-8-17(15-18)22-21-12-11-16-7-4-5-10-19(16)20(21)13-14-24-22;1-14-11-15(2)13-17(12-14)21-20-8-7-16-5-3-4-6-18(16)19(20)9-10-22-21;1-13-12-15(7-9-19(13)21)20-18-8-6-14-4-2-3-5-16(14)17(18)10-11-22-20;2*1-14-6-8-16(9-7-14)20-19-11-10-15-4-2-3-5-17(15)18(19)12-13-21-20;1-14-7-9-17-16(13-14)8-10-19-18(17)11-12-21-20(19)15-5-3-2-4-6-15;;;;;;/h4-7,9-15H,1-3H3;3-12H,1-2H3;2-6,8-12H,1H3;2*2-8,10-13H,1H3;2-5,7-13H,1H3;;;;;;/q6*-1
• InChIKey: NMEYOCWVWKNQCE-UHFFFAOYSA-N
• XLogP: 32.40
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2837.43
LogP ≤ 5	32.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluoro-3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;hexakis(iridium);bis(4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline);8-methyl-4-phenylbenzo[f]isoquinoline?

The IUPAC name of 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluoro-3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;hexakis(iridium);bis(4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline);8-methyl-4-phenylbenzo[f]isoquinoline (CID 162182576) is 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluoro-3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;hexakis(iridium);bis(4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline);8-methyl-4-phenylbenzo[f]isoquinoline.

What is the SMILES notation for 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluoro-3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;hexakis(iridium);bis(4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline);8-methyl-4-phenylbenzo[f]isoquinoline?

The canonical SMILES for 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluoro-3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;hexakis(iridium);bis(4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline);8-methyl-4-phenylbenzo[f]isoquinoline is CC(C)(C)c1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.Cc1[c-]c(-c2nccc3c2ccc2ccccc23)cc(C)c1.Cc1c[c-]c(-c2nccc3c2ccc2ccccc23)cc1.Cc1c[c-]c(-c2nccc3c2ccc2ccccc23)cc1.Cc1cc(-c2nccc3c2ccc2ccccc23)[c-]cc1F.Cc1ccc2c(ccc3c(-c4[c-]cccc4)nccc32)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluoro-3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;hexakis(iridium);bis(4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline);8-methyl-4-phenylbenzo[f]isoquinoline?

The InChIKey is NMEYOCWVWKNQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N.C21H16N.C20H13FN.3C20H14N.6Ir/c1-23(2,3)18-9-6-8-17(15-18)22-21-12-11-16-7-4-5-10-19(16)20(21)13-14-24-22;1-14-11-15(2)13-17(12-14)21-20-8-7-16-5-3-4-6-18(16)19(20)9-10-22-21;1-13-12-15(7-9-19(13)21)20-18-8-6-14-4-2-3-5-16(14)17(18)10-11-22-20;2*1-14-6-8-16(9-7-14)20-19-11-10-15-4-2-3-5-17(15)18(19)12-13-21-20;1-14-7-9-17-16(13-14)8-10-19-18(17)11-12-21-20(19)15-5-3-2-4-6-15;;;;;;/h4-7,9-15H,1-3H3;3-12H,1-2H3;2-6,8-12H,1H3;2*2-8,10-13H,1H3;2-5,7-13H,1H3;;;;;;/q6*-1;;;;;;.

What are the key properties of 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluoro-3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;hexakis(iridium);bis(4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline);8-methyl-4-phenylbenzo[f]isoquinoline?

4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluoro-3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;hexakis(iridium);bis(4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline);8-methyl-4-phenylbenzo[f]isoquinoline has a molecular weight of 2837.43 g/mol, XLogP of 32.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluoro-3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;hexakis(iridium);bis(4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline);8-methyl-4-phenylbenzo[f]isoquinoline is sourced from PubChem (CID 162182576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).