1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium

C63H67IrN3O-2 — CID 167388009

About 1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium

1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (PubChem CID 167388009) has the molecular formula C63H67IrN3O-2 and a molecular weight of 1085.53 g/mol. Its IUPAC name is 1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

• Compound Name: 1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
• PubChem CID: 167388009
• Molecular Formula: C63H67IrN3O-2
• Molecular Weight: 1085.53 g/mol
• Exact Mass: 1085.56
• IUPAC Name: 1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C([2H])(C)C)cc(-c3ccc(C4([2H])CCC(C)(C)CC4)cc3)cc2C([2H])(C)C)c2oc3ccccc3c12.[Ir]
• InChI: InChI=1S/C46H47N2O.C17H20N.Ir/c1-28(2)37-26-34(32-19-17-31(18-20-32)33-22-24-46(6,7)25-23-33)27-38(29(3)4)43(37)48-40-14-10-9-13-39(40)47-45(48)36-21-16-30(5)42-35-12-8-11-15-41(35)49-44(36)42;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h8-20,26-29,33H,22-25H2,1-7H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i5D3,28D,29D,33D;1D3,11D2
• InChIKey: LHNLGDNFQUOHAT-IXPNSJCCSA-N
• XLogP: 17.74
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.53
LogP ≤ 5	17.74
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-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The IUPAC name of 1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (CID 167388009) is 1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

What is the SMILES notation for 1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The canonical SMILES for 1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C([2H])(C)C)cc(-c3ccc(C4([2H])CCC(C)(C)CC4)cc3)cc2C([2H])(C)C)c2oc3ccccc3c12.[Ir].

What is the InChIKey of 1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The InChIKey is LHNLGDNFQUOHAT-IXPNSJCCSA-N. The full InChI is InChI=1S/C46H47N2O.C17H20N.Ir/c1-28(2)37-26-34(32-19-17-31(18-20-32)33-22-24-46(6,7)25-23-33)27-38(29(3)4)43(37)48-40-14-10-9-13-39(40)47-45(48)36-21-16-30(5)42-35-12-8-11-15-41(35)49-44(36)42;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h8-20,26-29,33H,22-25H2,1-7H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i5D3,28D,29D,33D;1D3,11D2;.

What are the key properties of 1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 1085.53 g/mol, XLogP of 17.74, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 167388009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).