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

C39H30IrN4O-2 — CID 164826366

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

2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-6-methyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine (PubChem CID 164826366) has the molecular formula C39H30IrN4O-2 and a molecular weight of 763.92 g/mol. Its IUPAC name is 2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-6-methyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-6-methyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine
• PubChem CID: 164826366
• Molecular Formula: C39H30IrN4O-2
• Molecular Weight: 763.92 g/mol
• Exact Mass: 764.21
• IUPAC Name: 2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-6-methyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine
• SMILES: [2H]C(C)(C)c1ccc2c(c1)oc1c(-c3nc4cnc(C)cc4n3-c3ccccc3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C28H22N3O.C11H8N.Ir/c1-17(2)19-12-13-21-22-10-7-11-23(27(22)32-26(21)15-19)28-30-24-16-29-18(3)14-25(24)31(28)20-8-5-4-6-9-20;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-10,12-17H,1-3H3;1-6,8-9H;/q2*-1;/i17D
• InChIKey: PQXWFRXCEBBRHA-SMYCVDIJSA-N
• XLogP: 9.77
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.92
LogP ≤ 5	9.77
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]-6-methyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine?

The IUPAC name of 2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-6-methyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine (CID 164826366) is 2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-6-methyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine.

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

The canonical SMILES for 2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-6-methyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine is [2H]C(C)(C)c1ccc2c(c1)oc1c(-c3nc4cnc(C)cc4n3-c3ccccc3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1.

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

The InChIKey is PQXWFRXCEBBRHA-SMYCVDIJSA-N. The full InChI is InChI=1S/C28H22N3O.C11H8N.Ir/c1-17(2)19-12-13-21-22-10-7-11-23(27(22)32-26(21)15-19)28-30-24-16-29-18(3)14-25(24)31(28)20-8-5-4-6-9-20;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-10,12-17H,1-3H3;1-6,8-9H;/q2*-1;/i17D;;.

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

2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-6-methyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine has a molecular weight of 763.92 g/mol, XLogP of 9.77, 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]-6-methyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 164826366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).