2-(1-fluoro-3H-dibenzofuran-3-id-4-yl)-4,6,7-trimethyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine

C38H27FIrN4O-2 — CID 164824787

About 2-(1-fluoro-3H-dibenzofuran-3-id-4-yl)-4,6,7-trimethyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine

2-(1-fluoro-3H-dibenzofuran-3-id-4-yl)-4,6,7-trimethyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine (PubChem CID 164824787) has the molecular formula C38H27FIrN4O-2 and a molecular weight of 766.88 g/mol. Its IUPAC name is 2-(1-fluoro-3H-dibenzofuran-3-id-4-yl)-4,6,7-trimethyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 2-(1-fluoro-3H-dibenzofuran-3-id-4-yl)-4,6,7-trimethyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine
• PubChem CID: 164824787
• Molecular Formula: C38H27FIrN4O-2
• Molecular Weight: 766.88 g/mol
• Exact Mass: 767.18
• IUPAC Name: 2-(1-fluoro-3H-dibenzofuran-3-id-4-yl)-4,6,7-trimethyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine
• SMILES: Cc1nc(C)c2nc(-c3[c-]cc(F)c4c3oc3ccccc34)n(-c3ccccc3)c2c1C.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C27H19FN3O.C11H8N.Ir/c1-15-16(2)29-17(3)24-25(15)31(18-9-5-4-6-10-18)27(30-24)20-13-14-21(28)23-19-11-7-8-12-22(19)32-26(20)23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-12,14H,1-3H3;1-6,8-9H;/q2*-1
• InChIKey: KPRXFZUYKPZLIB-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.88
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-3H-dibenzofuran-3-id-4-yl)-4,6,7-trimethyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine?

The IUPAC name of 2-(1-fluoro-3H-dibenzofuran-3-id-4-yl)-4,6,7-trimethyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine (CID 164824787) is 2-(1-fluoro-3H-dibenzofuran-3-id-4-yl)-4,6,7-trimethyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine.

What is the SMILES notation for 2-(1-fluoro-3H-dibenzofuran-3-id-4-yl)-4,6,7-trimethyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine?

The canonical SMILES for 2-(1-fluoro-3H-dibenzofuran-3-id-4-yl)-4,6,7-trimethyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine is Cc1nc(C)c2nc(-c3[c-]cc(F)c4c3oc3ccccc34)n(-c3ccccc3)c2c1C.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-(1-fluoro-3H-dibenzofuran-3-id-4-yl)-4,6,7-trimethyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine?

The InChIKey is KPRXFZUYKPZLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN3O.C11H8N.Ir/c1-15-16(2)29-17(3)24-25(15)31(18-9-5-4-6-10-18)27(30-24)20-13-14-21(28)23-19-11-7-8-12-22(19)32-26(20)23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-12,14H,1-3H3;1-6,8-9H;/q2*-1;.

What are the key properties of 2-(1-fluoro-3H-dibenzofuran-3-id-4-yl)-4,6,7-trimethyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine?

2-(1-fluoro-3H-dibenzofuran-3-id-4-yl)-4,6,7-trimethyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine has a molecular weight of 766.88 g/mol, XLogP of 9.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-fluoro-3H-dibenzofuran-3-id-4-yl)-4,6,7-trimethyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 164824787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).