2-(4,6-ditert-butyl-2-pyridinyl)-8-(1-methylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine

C43H39IrN5O-2 — CID 176787852

About 2-(4,6-ditert-butyl-2-pyridinyl)-8-(1-methylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine

2-(4,6-ditert-butyl-2-pyridinyl)-8-(1-methylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine (PubChem CID 176787852) has the molecular formula C43H39IrN5O-2 and a molecular weight of 834.04 g/mol. Its IUPAC name is 2-(4,6-ditert-butyl-2-pyridinyl)-8-(1-methylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 2-(4,6-ditert-butyl-2-pyridinyl)-8-(1-methylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
• PubChem CID: 176787852
• Molecular Formula: C43H39IrN5O-2
• Molecular Weight: 834.04 g/mol
• Exact Mass: 834.28
• IUPAC Name: 2-(4,6-ditert-butyl-2-pyridinyl)-8-(1-methylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
• SMILES: Cn1c(-c2[c-]ccc3c2oc2nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)n4)ccc23)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C32H31N4O.C11H8N.Ir/c1-31(2,3)19-17-25(33-27(18-19)32(4,5)6)23-16-15-21-20-11-10-12-22(28(20)37-30(21)35-23)29-34-24-13-8-9-14-26(24)36(29)7;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h8-11,13-18H,1-7H3;1-6,8-9H;/q2*-1
• InChIKey: FTDXEHFJGXVQKO-UHFFFAOYSA-N
• XLogP: 10.54
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.04
LogP ≤ 5	10.54
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-(4,6-ditert-butyl-2-pyridinyl)-8-(1-methylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?

The IUPAC name of 2-(4,6-ditert-butyl-2-pyridinyl)-8-(1-methylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine (CID 176787852) is 2-(4,6-ditert-butyl-2-pyridinyl)-8-(1-methylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine.

What is the SMILES notation for 2-(4,6-ditert-butyl-2-pyridinyl)-8-(1-methylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?

The canonical SMILES for 2-(4,6-ditert-butyl-2-pyridinyl)-8-(1-methylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine is Cn1c(-c2[c-]ccc3c2oc2nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)n4)ccc23)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-(4,6-ditert-butyl-2-pyridinyl)-8-(1-methylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?

The InChIKey is FTDXEHFJGXVQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N4O.C11H8N.Ir/c1-31(2,3)19-17-25(33-27(18-19)32(4,5)6)23-16-15-21-20-11-10-12-22(28(20)37-30(21)35-23)29-34-24-13-8-9-14-26(24)36(29)7;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h8-11,13-18H,1-7H3;1-6,8-9H;/q2*-1;.

What are the key properties of 2-(4,6-ditert-butyl-2-pyridinyl)-8-(1-methylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?

2-(4,6-ditert-butyl-2-pyridinyl)-8-(1-methylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine has a molecular weight of 834.04 g/mol, XLogP of 10.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-ditert-butyl-2-pyridinyl)-8-(1-methylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine is sourced from PubChem (CID 176787852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).