iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine

C60H47IrN3O-2 — CID 167388197

About iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine

iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine (PubChem CID 167388197) has the molecular formula C60H47IrN3O-2 and a molecular weight of 1018.27 g/mol. Its IUPAC name is iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine.

Molecular Properties

• Compound Name: iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
• PubChem CID: 167388197
• Molecular Formula: C60H47IrN3O-2
• Molecular Weight: 1018.27 g/mol
• Exact Mass: 1018.34
• IUPAC Name: iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
• SMILES: CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C49H39N2O.C11H8N.Ir/c1-31(2)42-28-38(36-24-22-35(23-25-36)33-14-7-5-8-15-33)29-43(32(3)4)47(42)51-45-21-12-11-20-44(45)50-49(51)41-19-13-18-40-39-27-26-37(30-46(39)52-48(40)41)34-16-9-6-10-17-34;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-18,20-32H,1-4H3;1-6,8-9H;/q2*-1
• InChIKey: WKLLZBMITOXAEA-UHFFFAOYSA-N
• XLogP: 16.19
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.27
LogP ≤ 5	16.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine?

The IUPAC name of iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine (CID 167388197) is iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine.

What is the SMILES notation for iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine?

The canonical SMILES for iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine is CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine?

The InChIKey is WKLLZBMITOXAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39N2O.C11H8N.Ir/c1-31(2)42-28-38(36-24-22-35(23-25-36)33-14-7-5-8-15-33)29-43(32(3)4)47(42)51-45-21-12-11-20-44(45)50-49(51)41-19-13-18-40-39-27-26-37(30-46(39)52-48(40)41)34-16-9-6-10-17-34;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-18,20-32H,1-4H3;1-6,8-9H;/q2*-1;.

What are the key properties of iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine?

iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine has a molecular weight of 1018.27 g/mol, XLogP of 16.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine is sourced from PubChem (CID 167388197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).