1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;4-(1,1-dideuteriopropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium

C67H61F6IrN3O-2 — CID 169076350

About 1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;4-(1,1-dideuteriopropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium

1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;4-(1,1-dideuteriopropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (PubChem CID 169076350) has the molecular formula C67H61F6IrN3O-2 and a molecular weight of 1238.50 g/mol. Its IUPAC name is 1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;4-(1,1-dideuteriopropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

• Compound Name: 1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;4-(1,1-dideuteriopropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
• PubChem CID: 169076350
• Molecular Formula: C67H61F6IrN3O-2
• Molecular Weight: 1238.50 g/mol
• Exact Mass: 1238.49
• IUPAC Name: 1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;4-(1,1-dideuteriopropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
• SMILES: CC(C)c1cc(-c2ccc(C3CCC(C(F)(F)F)(C(F)(F)F)CC3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccc(-c4ccccc4)cc23)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])CC)c(C([2H])([2H])[2H])cn2)cc1.[Ir]
• InChI: InChI=1S/C51H43F6N2O.C16H18N.Ir/c1-30(2)40-28-37(34-19-17-33(18-20-34)35-23-25-49(26-24-35,50(52,53)54)51(55,56)57)29-41(31(3)4)46(40)59-44-16-9-8-15-43(44)58-48(59)39-14-10-13-38-42-27-36(32-11-6-5-7-12-32)21-22-45(42)60-47(38)39;1-4-5-15-10-16(17-11-13(15)3)14-8-6-12(2)7-9-14;/h5-13,15-22,27-31,35H,23-26H2,1-4H3;6-8,10-11H,4-5H2,1-3H3;/q2*-1;/i;2D3,3D3,5D2
• InChIKey: VWLJPKHVGQHUMJ-VTWQAZJWSA-N
• XLogP: 19.86
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1238.50
LogP ≤ 5	19.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;4-(1,1-dideuteriopropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The IUPAC name of 1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;4-(1,1-dideuteriopropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (CID 169076350) is 1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;4-(1,1-dideuteriopropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

What is the SMILES notation for 1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;4-(1,1-dideuteriopropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The canonical SMILES for 1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;4-(1,1-dideuteriopropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is CC(C)c1cc(-c2ccc(C3CCC(C(F)(F)F)(C(F)(F)F)CC3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccc(-c4ccccc4)cc23)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])CC)c(C([2H])([2H])[2H])cn2)cc1.[Ir].

What is the InChIKey of 1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;4-(1,1-dideuteriopropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The InChIKey is VWLJPKHVGQHUMJ-VTWQAZJWSA-N. The full InChI is InChI=1S/C51H43F6N2O.C16H18N.Ir/c1-30(2)40-28-37(34-19-17-33(18-20-34)35-23-25-49(26-24-35,50(52,53)54)51(55,56)57)29-41(31(3)4)46(40)59-44-16-9-8-15-43(44)58-48(59)39-14-10-13-38-42-27-36(32-11-6-5-7-12-32)21-22-45(42)60-47(38)39;1-4-5-15-10-16(17-11-13(15)3)14-8-6-12(2)7-9-14;/h5-13,15-22,27-31,35H,23-26H2,1-4H3;6-8,10-11H,4-5H2,1-3H3;/q2*-1;/i;2D3,3D3,5D2;.

What are the key properties of 1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;4-(1,1-dideuteriopropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;4-(1,1-dideuteriopropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 1238.50 g/mol, XLogP of 19.86, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;4-(1,1-dideuteriopropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 169076350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).