2-(2,8-diphenyl-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine

C62H47IrN3O2-2 — CID 171426334

About 2-(2,8-diphenyl-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine

2-(2,8-diphenyl-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine (PubChem CID 171426334) has the molecular formula C62H47IrN3O2-2 and a molecular weight of 1058.29 g/mol. Its IUPAC name is 2-(2,8-diphenyl-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 2-(2,8-diphenyl-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
• PubChem CID: 171426334
• Molecular Formula: C62H47IrN3O2-2
• Molecular Weight: 1058.29 g/mol
• Exact Mass: 1058.33
• IUPAC Name: 2-(2,8-diphenyl-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]c3oc(-c4ccccc4)cc3c3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C51H39N2O2.C11H8N.Ir/c1-31(2)39-26-37(34-18-10-6-11-19-34)27-40(32(3)4)49(39)53-44-23-15-14-22-43(44)52-51(53)42-30-47-41(29-45(54-47)35-20-12-7-13-21-35)48-38-25-24-36(28-46(38)55-50(42)48)33-16-8-5-9-17-33;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-29,31-32H,1-4H3;1-6,8-9H;/q2*-1
• InChIKey: XWJCDGPVYLQJHQ-UHFFFAOYSA-N
• XLogP: 16.93
• TPSA: 56.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.29
LogP ≤ 5	16.93
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-(2,8-diphenyl-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine?

The IUPAC name of 2-(2,8-diphenyl-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine (CID 171426334) is 2-(2,8-diphenyl-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine.

What is the SMILES notation for 2-(2,8-diphenyl-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine?

The canonical SMILES for 2-(2,8-diphenyl-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]c3oc(-c4ccccc4)cc3c3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-(2,8-diphenyl-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine?

The InChIKey is XWJCDGPVYLQJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39N2O2.C11H8N.Ir/c1-31(2)39-26-37(34-18-10-6-11-19-34)27-40(32(3)4)49(39)53-44-23-15-14-22-43(44)52-51(53)42-30-47-41(29-45(54-47)35-20-12-7-13-21-35)48-38-25-24-36(28-46(38)55-50(42)48)33-16-8-5-9-17-33;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-29,31-32H,1-4H3;1-6,8-9H;/q2*-1;.

What are the key properties of 2-(2,8-diphenyl-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine?

2-(2,8-diphenyl-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine has a molecular weight of 1058.29 g/mol, XLogP of 16.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,8-diphenyl-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine is sourced from PubChem (CID 171426334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).