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

C59H49F4IrN3O-2 — CID 169299541

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

2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[7-(1,1,1-trifluoro-2-methylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole (PubChem CID 169299541) has the molecular formula C59H49F4IrN3O-2 and a molecular weight of 1087.29 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[7-(1,1,1-trifluoro-2-methylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole.

Molecular Properties

• Compound Name: 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[7-(1,1,1-trifluoro-2-methylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
• PubChem CID: 169299541
• Molecular Formula: C59H49F4IrN3O-2
• Molecular Weight: 1087.29 g/mol
• Exact Mass: 1087.36
• IUPAC Name: 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[7-(1,1,1-trifluoro-2-methylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
• SMILES: CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C(C)(C)C(F)(F)F)ccc23)nc2ccccc21.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir]
• InChI: InChI=1S/C47H40F3N2O.C12H9FN.Ir/c1-28(2)38-25-33(32-21-19-31(20-22-32)30-13-8-7-9-14-30)26-39(29(3)4)43(38)52-41-18-11-10-17-40(41)51-45(52)37-16-12-15-36-35-24-23-34(27-42(35)53-44(36)37)46(5,6)47(48,49)50;1-9-2-7-12(14-8-9)10-3-5-11(13)6-4-10;/h7-15,17-29H,1-6H3;2-3,5-8H,1H3;/q2*-1;/i;1D3
• InChIKey: UYTRUBHCIYJOEO-ICMJTWPQSA-N
• XLogP: 16.81
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.29
LogP ≤ 5	16.81
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-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[7-(1,1,1-trifluoro-2-methylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole?

The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[7-(1,1,1-trifluoro-2-methylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole (CID 169299541) is 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[7-(1,1,1-trifluoro-2-methylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole.

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

The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[7-(1,1,1-trifluoro-2-methylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole is CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C(C)(C)C(F)(F)F)ccc23)nc2ccccc21.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir].

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

The InChIKey is UYTRUBHCIYJOEO-ICMJTWPQSA-N. The full InChI is InChI=1S/C47H40F3N2O.C12H9FN.Ir/c1-28(2)38-25-33(32-21-19-31(20-22-32)30-13-8-7-9-14-30)26-39(29(3)4)43(38)52-41-18-11-10-17-40(41)51-45(52)37-16-12-15-36-35-24-23-34(27-42(35)53-44(36)37)46(5,6)47(48,49)50;1-9-2-7-12(14-8-9)10-3-5-11(13)6-4-10;/h7-15,17-29H,1-6H3;2-3,5-8H,1H3;/q2*-1;/i;1D3;.

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

2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[7-(1,1,1-trifluoro-2-methylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole has a molecular weight of 1087.29 g/mol, XLogP of 16.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[7-(1,1,1-trifluoro-2-methylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole is sourced from PubChem (CID 169299541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).