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

C44H38FIrN3O-2 — CID 176784485

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

1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine (PubChem CID 176784485) has the molecular formula C44H38FIrN3O-2 and a molecular weight of 842.06 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
• PubChem CID: 176784485
• Molecular Formula: C44H38FIrN3O-2
• Molecular Weight: 842.06 g/mol
• Exact Mass: 842.30
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(F)ccc23)nc2ccccc21.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])[2H].[Ir]
• InChI: InChI=1S/C31H26FN2O.C13H12N.Ir/c1-18(2)21-9-7-10-22(19(3)4)29(21)34-27-14-6-5-13-26(27)33-31(34)25-12-8-11-24-23-16-15-20(32)17-28(23)35-30(24)25;1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;/h5-11,13-19H,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3
• InChIKey: KXJBMBKRPLMMAI-RUHQGNAASA-N
• XLogP: 11.94
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.06
LogP ≤ 5	11.94
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-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine?

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine (CID 176784485) is 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine.

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

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(F)ccc23)nc2ccccc21.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])[2H].[Ir].

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

The InChIKey is KXJBMBKRPLMMAI-RUHQGNAASA-N. The full InChI is InChI=1S/C31H26FN2O.C13H12N.Ir/c1-18(2)21-9-7-10-22(19(3)4)29(21)34-27-14-6-5-13-26(27)33-31(34)25-12-8-11-24-23-16-15-20(32)17-28(23)35-30(24)25;1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;/h5-11,13-19H,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;.

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

1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine has a molecular weight of 842.06 g/mol, XLogP of 11.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine is sourced from PubChem (CID 176784485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).