2-(2,4-diphenyl-7H-1-benzofuran-7-id-6-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine

C58H49IrN3O-2 — CID 170517135

About 2-(2,4-diphenyl-7H-1-benzofuran-7-id-6-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine

2-(2,4-diphenyl-7H-1-benzofuran-7-id-6-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine (PubChem CID 170517135) has the molecular formula C58H49IrN3O-2 and a molecular weight of 999.29 g/mol. Its IUPAC name is 2-(2,4-diphenyl-7H-1-benzofuran-7-id-6-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: 2-(2,4-diphenyl-7H-1-benzofuran-7-id-6-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine
• PubChem CID: 170517135
• Molecular Formula: C58H49IrN3O-2
• Molecular Weight: 999.29 g/mol
• Exact Mass: 999.37
• IUPAC Name: 2-(2,4-diphenyl-7H-1-benzofuran-7-id-6-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]c3oc(-c4ccccc4)cc3c(-c3ccccc3)c2)nc2ccccc21.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C)cc2)nc1.[Ir]
• InChI: InChI=1S/C45H37N2O.C13H12N.Ir/c1-29(2)36-24-34(31-16-8-5-9-17-31)25-37(30(3)4)44(36)47-41-23-15-14-22-40(41)46-45(47)35-26-38(32-18-10-6-11-19-32)39-28-42(48-43(39)27-35)33-20-12-7-13-21-33;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-26,28-30H,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i;2D3
• InChIKey: AWRLODOKAKIXCS-KLPANOOASA-N
• XLogP: 15.65
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.29
LogP ≤ 5	15.65
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 2-(2,4-diphenyl-7H-1-benzofuran-7-id-6-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine?

The IUPAC name of 2-(2,4-diphenyl-7H-1-benzofuran-7-id-6-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine (CID 170517135) is 2-(2,4-diphenyl-7H-1-benzofuran-7-id-6-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine.

What is the SMILES notation for 2-(2,4-diphenyl-7H-1-benzofuran-7-id-6-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine?

The canonical SMILES for 2-(2,4-diphenyl-7H-1-benzofuran-7-id-6-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]c3oc(-c4ccccc4)cc3c(-c3ccccc3)c2)nc2ccccc21.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C)cc2)nc1.[Ir].

What is the InChIKey of 2-(2,4-diphenyl-7H-1-benzofuran-7-id-6-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine?

The InChIKey is AWRLODOKAKIXCS-KLPANOOASA-N. The full InChI is InChI=1S/C45H37N2O.C13H12N.Ir/c1-29(2)36-24-34(31-16-8-5-9-17-31)25-37(30(3)4)44(36)47-41-23-15-14-22-40(41)46-45(47)35-26-38(32-18-10-6-11-19-32)39-28-42(48-43(39)27-35)33-20-12-7-13-21-33;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-26,28-30H,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i;2D3;.

What are the key properties of 2-(2,4-diphenyl-7H-1-benzofuran-7-id-6-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine?

2-(2,4-diphenyl-7H-1-benzofuran-7-id-6-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine has a molecular weight of 999.29 g/mol, XLogP of 15.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-diphenyl-7H-1-benzofuran-7-id-6-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 170517135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).