2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyridine;iridium

C63H61IrN3O-2 — CID 176583710

About 2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyridine;iridium

2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyridine;iridium (PubChem CID 176583710) has the molecular formula C63H61IrN3O-2 and a molecular weight of 1071.44 g/mol. Its IUPAC name is 2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyridine;iridium.

Molecular Properties

• Compound Name: 2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyridine;iridium
• PubChem CID: 176583710
• Molecular Formula: C63H61IrN3O-2
• Molecular Weight: 1071.44 g/mol
• Exact Mass: 1071.46
• IUPAC Name: 2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyridine;iridium
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccc(C(C)(C)C)cc4)ccc23)nc2ccccc21.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C(C)(C)C.[Ir]
• InChI: InChI=1S/C47H43N2O.C16H18N.Ir/c1-29(2)39-26-34(31-14-9-8-10-15-31)27-40(30(3)4)44(39)49-42-19-12-11-18-41(42)48-46(49)38-17-13-16-37-36-25-22-33(28-43(36)50-45(37)38)32-20-23-35(24-21-32)47(5,6)7;1-12-11-17-15(10-14(12)16(2,3)4)13-8-6-5-7-9-13;/h8-16,18-30H,1-7H3;5-8,10-11H,1-4H3;/q2*-1;/i;1D3
• InChIKey: QXHMMSNDJIACBK-ICMJTWPQSA-N
• XLogP: 17.42
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.44
LogP ≤ 5	17.42
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 2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyridine;iridium?

The IUPAC name of 2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyridine;iridium (CID 176583710) is 2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyridine;iridium.

What is the SMILES notation for 2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyridine;iridium?

The canonical SMILES for 2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyridine;iridium is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccc(C(C)(C)C)cc4)ccc23)nc2ccccc21.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C(C)(C)C.[Ir].

What is the InChIKey of 2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyridine;iridium?

The InChIKey is QXHMMSNDJIACBK-ICMJTWPQSA-N. The full InChI is InChI=1S/C47H43N2O.C16H18N.Ir/c1-29(2)39-26-34(31-14-9-8-10-15-31)27-40(30(3)4)44(39)49-42-19-12-11-18-41(42)48-46(49)38-17-13-16-37-36-25-22-33(28-43(36)50-45(37)38)32-20-23-35(24-21-32)47(5,6)7;1-12-11-17-15(10-14(12)16(2,3)4)13-8-6-5-7-9-13;/h8-16,18-30H,1-7H3;5-8,10-11H,1-4H3;/q2*-1;/i;1D3;.

What are the key properties of 2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyridine;iridium?

2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyridine;iridium has a molecular weight of 1071.44 g/mol, XLogP of 17.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyridine;iridium is sourced from PubChem (CID 176583710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).