2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine

C39H23FIrN4O-2 — CID 164824770

About 2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine

2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine (PubChem CID 164824770) has the molecular formula C39H23FIrN4O-2 and a molecular weight of 774.86 g/mol. Its IUPAC name is 2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine
• PubChem CID: 164824770
• Molecular Formula: C39H23FIrN4O-2
• Molecular Weight: 774.86 g/mol
• Exact Mass: 775.15
• IUPAC Name: 2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine
• SMILES: Fc1ccc2c(c1)oc1c(-c3nc4nc5ccccc5cc4n3-c3ccccc3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C28H15FN3O.C11H8N.Ir/c29-18-13-14-20-21-10-6-11-22(26(21)33-25(20)16-18)28-31-27-24(32(28)19-8-2-1-3-9-19)15-17-7-4-5-12-23(17)30-27;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-10,12-16H;1-6,8-9H;/q2*-1
• InChIKey: ZVOPOKJKJKWPHR-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.86
LogP ≤ 5	9.63
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-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine?

The IUPAC name of 2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine (CID 164824770) is 2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine.

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

The canonical SMILES for 2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine is Fc1ccc2c(c1)oc1c(-c3nc4nc5ccccc5cc4n3-c3ccccc3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1.

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

The InChIKey is ZVOPOKJKJKWPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15FN3O.C11H8N.Ir/c29-18-13-14-20-21-10-6-11-22(26(21)33-25(20)16-18)28-31-27-24(32(28)19-8-2-1-3-9-19)15-17-7-4-5-12-23(17)30-27;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-10,12-16H;1-6,8-9H;/q2*-1;.

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

2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine has a molecular weight of 774.86 g/mol, XLogP of 9.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine is sourced from PubChem (CID 164824770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).