2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile;2-phenylpyridine

C66H49FIrN5O — CID 169301713

About 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile;2-phenylpyridine

2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile;2-phenylpyridine (PubChem CID 169301713) has the molecular formula C66H49FIrN5O and a molecular weight of 1139.37 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile;2-phenylpyridine.

Molecular Properties

• Compound Name: 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile;2-phenylpyridine
• PubChem CID: 169301713
• Molecular Formula: C66H49FIrN5O
• Molecular Weight: 1139.37 g/mol
• Exact Mass: 1139.36
• IUPAC Name: 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile;2-phenylpyridine
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4cccc(C#N)c4)ccc23)nc2ccccc21.Fc1c[c-]c(-c2ccccn2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C44H34N3O.C11H7FN.C11H8N.Ir/c1-27(2)37-23-33(30-13-6-5-7-14-30)24-38(28(3)4)42(37)47-40-19-9-8-18-39(40)46-44(47)36-17-11-16-35-34-21-20-32(25-41(34)48-43(35)36)31-15-10-12-29(22-31)26-45;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-16,18-25,27-28H,1-4H3;1-4,6-8H;1-6,8-9H;/q3*-1;+3
• InChIKey: BNSQJEMOSDRBNE-UHFFFAOYSA-N
• XLogP: 17.08
• TPSA: 80.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1139.37
LogP ≤ 5	17.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)pyridine;iridium(3+);3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile;2-phenylpyridine?

The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile;2-phenylpyridine (CID 169301713) is 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile;2-phenylpyridine.

What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile;2-phenylpyridine?

The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile;2-phenylpyridine is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4cccc(C#N)c4)ccc23)nc2ccccc21.Fc1c[c-]c(-c2ccccn2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile;2-phenylpyridine?

The InChIKey is BNSQJEMOSDRBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N3O.C11H7FN.C11H8N.Ir/c1-27(2)37-23-33(30-13-6-5-7-14-30)24-38(28(3)4)42(37)47-40-19-9-8-18-39(40)46-44(47)36-17-11-16-35-34-21-20-32(25-41(34)48-43(35)36)31-15-10-12-29(22-31)26-45;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-16,18-25,27-28H,1-4H3;1-4,6-8H;1-6,8-9H;/q3*-1;+3.

What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile;2-phenylpyridine?

2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile;2-phenylpyridine has a molecular weight of 1139.37 g/mol, XLogP of 17.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile;2-phenylpyridine is sourced from PubChem (CID 169301713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).