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

C42H30IrN4O-2 — CID 164824839

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

2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine (PubChem CID 164824839) has the molecular formula C42H30IrN4O-2 and a molecular weight of 799.95 g/mol. Its IUPAC name is 2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine
• PubChem CID: 164824839
• Molecular Formula: C42H30IrN4O-2
• Molecular Weight: 799.95 g/mol
• Exact Mass: 800.21
• IUPAC Name: 2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine
• SMILES: [2H]C(C)(C)c1ccc2c(c1)oc1c(-c3nc4cc5ccccc5nc4n3-c3ccccc3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C31H22N3O.C11H8N.Ir/c1-19(2)20-15-16-23-24-12-8-13-25(29(24)35-28(23)18-20)30-33-27-17-21-9-6-7-14-26(21)32-31(27)34(30)22-10-4-3-5-11-22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-12,14-19H,1-2H3;1-6,8-9H;/q2*-1;/i19D
• InChIKey: OESSDXUOUKPVCH-XYBMBZJXSA-N
• XLogP: 10.61
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.95
LogP ≤ 5	10.61
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-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine?

The IUPAC name of 2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine (CID 164824839) is 2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine.

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

The canonical SMILES for 2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine is [2H]C(C)(C)c1ccc2c(c1)oc1c(-c3nc4cc5ccccc5nc4n3-c3ccccc3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1.

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

The InChIKey is OESSDXUOUKPVCH-XYBMBZJXSA-N. The full InChI is InChI=1S/C31H22N3O.C11H8N.Ir/c1-19(2)20-15-16-23-24-12-8-13-25(29(24)35-28(23)18-20)30-33-27-17-21-9-6-7-14-26(21)32-31(27)34(30)22-10-4-3-5-11-22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-12,14-19H,1-2H3;1-6,8-9H;/q2*-1;/i19D;;.

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

2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine has a molecular weight of 799.95 g/mol, XLogP of 10.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine is sourced from PubChem (CID 164824839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).