2-(3-tert-butylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole

C60H55IrN3O-2 — CID 176583648

About 2-(3-tert-butylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole

2-(3-tert-butylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole (PubChem CID 176583648) has the molecular formula C60H55IrN3O-2 and a molecular weight of 1032.37 g/mol. Its IUPAC name is 2-(3-tert-butylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole.

Molecular Properties

• Compound Name: 2-(3-tert-butylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
• PubChem CID: 176583648
• Molecular Formula: C60H55IrN3O-2
• Molecular Weight: 1032.37 g/mol
• Exact Mass: 1032.44
• IUPAC Name: 2-(3-tert-butylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
• SMILES: [2H]C([2H])([2H])c1c(-c2ccccc2)ccc2c1oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]ccc12.[2H]C([2H])([2H])c1ccc(-c2[c-]ccc(C(C)(C)C)c2)nc1.[Ir]
• InChI: InChI=1S/C44H37N2O.C16H18N.Ir/c1-27(2)37-25-32(30-15-8-6-9-16-30)26-38(28(3)4)41(37)46-40-22-13-12-21-39(40)45-44(46)36-20-14-19-34-35-24-23-33(31-17-10-7-11-18-31)29(5)42(35)47-43(34)36;1-12-8-9-15(17-11-12)13-6-5-7-14(10-13)16(2,3)4;/h6-19,21-28H,1-5H3;5,7-11H,1-4H3;/q2*-1;/i5D3;1D3
• InChIKey: LXWZJCZEYYNXSX-CRFOFUJUSA-N
• XLogP: 16.43
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.37
LogP ≤ 5	16.43
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-(3-tert-butylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole?

The IUPAC name of 2-(3-tert-butylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole (CID 176583648) is 2-(3-tert-butylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole.

What is the SMILES notation for 2-(3-tert-butylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole?

The canonical SMILES for 2-(3-tert-butylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole is [2H]C([2H])([2H])c1c(-c2ccccc2)ccc2c1oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]ccc12.[2H]C([2H])([2H])c1ccc(-c2[c-]ccc(C(C)(C)C)c2)nc1.[Ir].

What is the InChIKey of 2-(3-tert-butylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole?

The InChIKey is LXWZJCZEYYNXSX-CRFOFUJUSA-N. The full InChI is InChI=1S/C44H37N2O.C16H18N.Ir/c1-27(2)37-25-32(30-15-8-6-9-16-30)26-38(28(3)4)41(37)46-40-22-13-12-21-39(40)45-44(46)36-20-14-19-34-35-24-23-33(31-17-10-7-11-18-31)29(5)42(35)47-43(34)36;1-12-8-9-15(17-11-12)13-6-5-7-14(10-13)16(2,3)4;/h6-19,21-28H,1-5H3;5,7-11H,1-4H3;/q2*-1;/i5D3;1D3;.

What are the key properties of 2-(3-tert-butylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole?

2-(3-tert-butylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole has a molecular weight of 1032.37 g/mol, XLogP of 16.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole is sourced from PubChem (CID 176583648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).