4-tert-butyl-2-(3-tert-butyl-4-fluorobenzene-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

C64H62FIrN3O-2 — CID 176583628

About 4-tert-butyl-2-(3-tert-butyl-4-fluorobenzene-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

4-tert-butyl-2-(3-tert-butyl-4-fluorobenzene-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 176583628) has the molecular formula C64H62FIrN3O-2 and a molecular weight of 1106.47 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-tert-butyl-4-fluorobenzene-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: 4-tert-butyl-2-(3-tert-butyl-4-fluorobenzene-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: 176583628
• Molecular Formula: C64H62FIrN3O-2
• Molecular Weight: 1106.47 g/mol
• Exact Mass: 1106.49
• IUPAC Name: 4-tert-butyl-2-(3-tert-butyl-4-fluorobenzene-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])c1cnc(-c2[c-]cc(F)c(C(C)(C)C)c2)cc1C(C)(C)C.[Ir]
• InChI: InChI=1S/C44H37N2O.C20H25FN.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;1-13-12-22-18(11-15(13)19(2,3)4)14-8-9-17(21)16(10-14)20(5,6)7;/h6-19,21-28H,1-5H3;9-12H,1-7H3;/q2*-1;/i5D3;1D3
• InChIKey: NXUMBNHAGZNEHO-CRFOFUJUSA-N
• XLogP: 17.87
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1106.47
LogP ≤ 5	17.87
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 4-tert-butyl-2-(3-tert-butyl-4-fluorobenzene-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 4-tert-butyl-2-(3-tert-butyl-4-fluorobenzene-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 176583628) is 4-tert-butyl-2-(3-tert-butyl-4-fluorobenzene-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 4-tert-butyl-2-(3-tert-butyl-4-fluorobenzene-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 4-tert-butyl-2-(3-tert-butyl-4-fluorobenzene-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])c1cnc(-c2[c-]cc(F)c(C(C)(C)C)c2)cc1C(C)(C)C.[Ir].

What is the InChIKey of 4-tert-butyl-2-(3-tert-butyl-4-fluorobenzene-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 NXUMBNHAGZNEHO-CRFOFUJUSA-N. The full InChI is InChI=1S/C44H37N2O.C20H25FN.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;1-13-12-22-18(11-15(13)19(2,3)4)14-8-9-17(21)16(10-14)20(5,6)7;/h6-19,21-28H,1-5H3;9-12H,1-7H3;/q2*-1;/i5D3;1D3;.

What are the key properties of 4-tert-butyl-2-(3-tert-butyl-4-fluorobenzene-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?

4-tert-butyl-2-(3-tert-butyl-4-fluorobenzene-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 1106.47 g/mol, XLogP of 17.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-(3-tert-butyl-4-fluorobenzene-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 176583628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).