iridium;2-(8-methyl-2-phenyl-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine

C57H45IrN3O2-2 — CID 171426253

About iridium;2-(8-methyl-2-phenyl-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine

iridium;2-(8-methyl-2-phenyl-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine (PubChem CID 171426253) has the molecular formula C57H45IrN3O2-2 and a molecular weight of 996.22 g/mol. Its IUPAC name is iridium;2-(8-methyl-2-phenyl-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine.

Molecular Properties

• Compound Name: iridium;2-(8-methyl-2-phenyl-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
• PubChem CID: 171426253
• Molecular Formula: C57H45IrN3O2-2
• Molecular Weight: 996.22 g/mol
• Exact Mass: 996.32
• IUPAC Name: iridium;2-(8-methyl-2-phenyl-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
• SMILES: Cc1ccc2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]c3cc(-c4ccccc4)oc3c12.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C46H37N2O2.C11H8N.Ir/c1-27(2)35-23-32(30-14-8-6-9-15-30)24-36(28(3)4)43(35)48-39-19-13-12-18-38(39)47-46(48)37-25-33-26-40(31-16-10-7-11-17-31)49-44(33)42-34-21-20-29(5)22-41(34)50-45(37)42;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-24,26-28H,1-5H3;1-6,8-9H;/q2*-1
• InChIKey: COWPDNHPOJVKNU-UHFFFAOYSA-N
• XLogP: 15.57
• TPSA: 56.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.22
LogP ≤ 5	15.57
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 iridium;2-(8-methyl-2-phenyl-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine?

The IUPAC name of iridium;2-(8-methyl-2-phenyl-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine (CID 171426253) is iridium;2-(8-methyl-2-phenyl-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine.

What is the SMILES notation for iridium;2-(8-methyl-2-phenyl-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine?

The canonical SMILES for iridium;2-(8-methyl-2-phenyl-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine is Cc1ccc2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]c3cc(-c4ccccc4)oc3c12.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of iridium;2-(8-methyl-2-phenyl-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine?

The InChIKey is COWPDNHPOJVKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37N2O2.C11H8N.Ir/c1-27(2)35-23-32(30-14-8-6-9-15-30)24-36(28(3)4)43(35)48-39-19-13-12-18-38(39)47-46(48)37-25-33-26-40(31-16-10-7-11-17-31)49-44(33)42-34-21-20-29(5)22-41(34)50-45(37)42;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-24,26-28H,1-5H3;1-6,8-9H;/q2*-1;.

What are the key properties of iridium;2-(8-methyl-2-phenyl-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine?

iridium;2-(8-methyl-2-phenyl-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine has a molecular weight of 996.22 g/mol, XLogP of 15.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-(8-methyl-2-phenyl-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine is sourced from PubChem (CID 171426253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).