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

C58H47IrN3O2-2 — CID 168844909

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

iridium;2-(1-methyl-2-phenyl-7H-[1]benzofuro[5,6-b][1]benzofuran-7-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 168844909) has the molecular formula C58H47IrN3O2-2 and a molecular weight of 1013.27 g/mol. Its IUPAC name is iridium;2-(1-methyl-2-phenyl-7H-[1]benzofuro[5,6-b][1]benzofuran-7-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: iridium;2-(1-methyl-2-phenyl-7H-[1]benzofuro[5,6-b][1]benzofuran-7-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine
• PubChem CID: 168844909
• Molecular Formula: C58H47IrN3O2-2
• Molecular Weight: 1013.27 g/mol
• Exact Mass: 1013.35
• IUPAC Name: iridium;2-(1-methyl-2-phenyl-7H-[1]benzofuro[5,6-b][1]benzofuran-7-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine
• SMILES: Cc1c(-c2ccccc2)oc2cc3c(cc12)oc1c(-c2nc4ccccc4n2-c2c(C(C)C)cc(-c4ccccc4)cc2C(C)C)[c-]ccc13.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C46H37N2O2.C12H10N.Ir/c1-27(2)35-23-32(30-15-8-6-9-16-30)24-36(28(3)4)43(35)48-40-22-13-12-21-39(40)47-46(48)34-20-14-19-33-38-26-41-37(25-42(38)50-45(33)34)29(5)44(49-41)31-17-10-7-11-18-31;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h6-19,21-28H,1-5H3;2-5,7-9H,1H3;/q2*-1;/i;1D3
• InChIKey: FLCLOJPBJVXODG-ICMJTWPQSA-N
• XLogP: 15.88
• TPSA: 56.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.27
LogP ≤ 5	15.88
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-(1-methyl-2-phenyl-7H-[1]benzofuro[5,6-b][1]benzofuran-7-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine?

The IUPAC name of iridium;2-(1-methyl-2-phenyl-7H-[1]benzofuro[5,6-b][1]benzofuran-7-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine (CID 168844909) is iridium;2-(1-methyl-2-phenyl-7H-[1]benzofuro[5,6-b][1]benzofuran-7-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine.

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

The canonical SMILES for iridium;2-(1-methyl-2-phenyl-7H-[1]benzofuro[5,6-b][1]benzofuran-7-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine is Cc1c(-c2ccccc2)oc2cc3c(cc12)oc1c(-c2nc4ccccc4n2-c2c(C(C)C)cc(-c4ccccc4)cc2C(C)C)[c-]ccc13.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].

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

The InChIKey is FLCLOJPBJVXODG-ICMJTWPQSA-N. The full InChI is InChI=1S/C46H37N2O2.C12H10N.Ir/c1-27(2)35-23-32(30-15-8-6-9-16-30)24-36(28(3)4)43(35)48-40-22-13-12-21-39(40)47-46(48)34-20-14-19-33-38-26-41-37(25-42(38)50-45(33)34)29(5)44(49-41)31-17-10-7-11-18-31;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h6-19,21-28H,1-5H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;.

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

iridium;2-(1-methyl-2-phenyl-7H-[1]benzofuro[5,6-b][1]benzofuran-7-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 1013.27 g/mol, XLogP of 15.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-(1-methyl-2-phenyl-7H-[1]benzofuro[5,6-b][1]benzofuran-7-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 168844909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).