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

C55H59IrN3O-2 — CID 169076400

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

1-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (PubChem CID 169076400) has the molecular formula C55H59IrN3O-2 and a molecular weight of 979.37 g/mol. Its IUPAC name is 1-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

• Compound Name: 1-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
• PubChem CID: 169076400
• Molecular Formula: C55H59IrN3O-2
• Molecular Weight: 979.37 g/mol
• Exact Mass: 979.49
• IUPAC Name: 1-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])CC)cn2)cc1.[2H]C1(c2cc(C(C)C)c(-n3c(-c4[c-]ccc5c4oc4ccccc45)nc4ccccc43)c(C(C)C)c2)CCC(C)(C)CC1.[Ir]
• InChI: InChI=1S/C39H41N2O.C16H18N.Ir/c1-24(2)31-22-27(26-18-20-39(5,6)21-19-26)23-32(25(3)4)36(31)41-34-16-9-8-15-33(34)40-38(41)30-14-11-13-29-28-12-7-10-17-35(28)42-37(29)30;1-4-5-15-11-17-16(10-13(15)3)14-8-6-12(2)7-9-14;/h7-13,15-17,22-26H,18-21H2,1-6H3;6-8,10-11H,4-5H2,1-3H3;/q2*-1;/i26D;2D3,3D3,5D2
• InChIKey: RAIBDAJVBDUBOR-HUVCRMNPSA-N
• XLogP: 15.44
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.37
LogP ≤ 5	15.44
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-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The IUPAC name of 1-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (CID 169076400) is 1-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

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

The canonical SMILES for 1-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])CC)cn2)cc1.[2H]C1(c2cc(C(C)C)c(-n3c(-c4[c-]ccc5c4oc4ccccc45)nc4ccccc43)c(C(C)C)c2)CCC(C)(C)CC1.[Ir].

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

The InChIKey is RAIBDAJVBDUBOR-HUVCRMNPSA-N. The full InChI is InChI=1S/C39H41N2O.C16H18N.Ir/c1-24(2)31-22-27(26-18-20-39(5,6)21-19-26)23-32(25(3)4)36(31)41-34-16-9-8-15-33(34)40-38(41)30-14-11-13-29-28-12-7-10-17-35(28)42-37(29)30;1-4-5-15-11-17-16(10-13(15)3)14-8-6-12(2)7-9-14;/h7-13,15-17,22-26H,18-21H2,1-6H3;6-8,10-11H,4-5H2,1-3H3;/q2*-1;/i26D;2D3,3D3,5D2;.

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

1-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 979.37 g/mol, XLogP of 15.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;5-(1,1-dideuteriopropyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 169076400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).