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

C54H41F2IrN3O-2 — CID 169299489

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

2-(1-fluoro-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;5-fluoro-2-phenylpyridine;iridium (PubChem CID 169299489) has the molecular formula C54H41F2IrN3O-2 and a molecular weight of 978.16 g/mol. Its IUPAC name is 2-(1-fluoro-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;5-fluoro-2-phenylpyridine;iridium.

Molecular Properties

• Compound Name: 2-(1-fluoro-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;5-fluoro-2-phenylpyridine;iridium
• PubChem CID: 169299489
• Molecular Formula: C54H41F2IrN3O-2
• Molecular Weight: 978.16 g/mol
• Exact Mass: 978.29
• IUPAC Name: 2-(1-fluoro-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;5-fluoro-2-phenylpyridine;iridium
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc(F)c3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.Fc1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C43H34FN2O.C11H7FN.Ir/c1-26(2)34-23-31(29-15-9-6-10-16-29)24-35(27(3)4)41(34)46-38-18-12-11-17-37(38)45-43(46)33-21-22-36(44)40-32-20-19-30(25-39(32)47-42(33)40)28-13-7-5-8-14-28;12-10-6-7-11(13-8-10)9-4-2-1-3-5-9;/h5-20,22-27H,1-4H3;1-4,6-8H;/q2*-1
• InChIKey: NUCMJHZGDFHBQG-UHFFFAOYSA-N
• XLogP: 14.80
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.16
LogP ≤ 5	14.80
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-(1-fluoro-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;5-fluoro-2-phenylpyridine;iridium?

The IUPAC name of 2-(1-fluoro-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;5-fluoro-2-phenylpyridine;iridium (CID 169299489) is 2-(1-fluoro-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;5-fluoro-2-phenylpyridine;iridium.

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

The canonical SMILES for 2-(1-fluoro-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;5-fluoro-2-phenylpyridine;iridium is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc(F)c3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.Fc1ccc(-c2[c-]cccc2)nc1.[Ir].

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

The InChIKey is NUCMJHZGDFHBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34FN2O.C11H7FN.Ir/c1-26(2)34-23-31(29-15-9-6-10-16-29)24-35(27(3)4)41(34)46-38-18-12-11-17-37(38)45-43(46)33-21-22-36(44)40-32-20-19-30(25-39(32)47-42(33)40)28-13-7-5-8-14-28;12-10-6-7-11(13-8-10)9-4-2-1-3-5-9;/h5-20,22-27H,1-4H3;1-4,6-8H;/q2*-1;.

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

2-(1-fluoro-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;5-fluoro-2-phenylpyridine;iridium has a molecular weight of 978.16 g/mol, XLogP of 14.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-fluoro-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;5-fluoro-2-phenylpyridine;iridium is sourced from PubChem (CID 169299489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).