1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-5-(4-fluorophenyl)pyridine;iridium

C48H38FIrN3O-2 — CID 166564111

About 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-5-(4-fluorophenyl)pyridine;iridium

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-5-(4-fluorophenyl)pyridine;iridium (PubChem CID 166564111) has the molecular formula C48H38FIrN3O-2 and a molecular weight of 886.08 g/mol. Its IUPAC name is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-5-(4-fluorophenyl)pyridine;iridium.

Molecular Properties

• Compound Name: 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-5-(4-fluorophenyl)pyridine;iridium
• PubChem CID: 166564111
• Molecular Formula: C48H38FIrN3O-2
• Molecular Weight: 886.08 g/mol
• Exact Mass: 886.28
• IUPAC Name: 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-5-(4-fluorophenyl)pyridine;iridium
• SMILES: Fc1ccc(-c2ccc(-c3[c-]ccc4c3oc3ccccc34)nc2)cc1.[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[Ir]
• InChI: InChI=1S/C25H25N2.C23H13FNO.Ir/c1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;24-17-11-8-15(9-12-17)16-10-13-21(25-14-16)20-6-3-5-19-18-4-1-2-7-22(18)26-23(19)20;/h5-11,13-18H,1-4H3;1-5,7-14H;/q2*-1;/i17D,18D
• InChIKey: TZMQKDWLTGCJAH-GXIIUUAHSA-N
• XLogP: 12.99
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.08
LogP ≤ 5	12.99
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-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-5-(4-fluorophenyl)pyridine;iridium?

The IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-5-(4-fluorophenyl)pyridine;iridium (CID 166564111) is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-5-(4-fluorophenyl)pyridine;iridium.

What is the SMILES notation for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-5-(4-fluorophenyl)pyridine;iridium?

The canonical SMILES for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-5-(4-fluorophenyl)pyridine;iridium is Fc1ccc(-c2ccc(-c3[c-]ccc4c3oc3ccccc34)nc2)cc1.[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[Ir].

What is the InChIKey of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-5-(4-fluorophenyl)pyridine;iridium?

The InChIKey is TZMQKDWLTGCJAH-GXIIUUAHSA-N. The full InChI is InChI=1S/C25H25N2.C23H13FNO.Ir/c1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;24-17-11-8-15(9-12-17)16-10-13-21(25-14-16)20-6-3-5-19-18-4-1-2-7-22(18)26-23(19)20;/h5-11,13-18H,1-4H3;1-5,7-14H;/q2*-1;/i17D,18D;;.

What are the key properties of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-5-(4-fluorophenyl)pyridine;iridium?

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-5-(4-fluorophenyl)pyridine;iridium has a molecular weight of 886.08 g/mol, XLogP of 12.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-5-(4-fluorophenyl)pyridine;iridium is sourced from PubChem (CID 166564111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).