4-tert-butyl-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine

C46H38IrN2O-2 — CID 168843071

About 4-tert-butyl-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine

4-tert-butyl-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine (PubChem CID 168843071) has the molecular formula C46H38IrN2O-2 and a molecular weight of 833.08 g/mol. Its IUPAC name is 4-tert-butyl-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: 4-tert-butyl-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
• PubChem CID: 168843071
• Molecular Formula: C46H38IrN2O-2
• Molecular Weight: 833.08 g/mol
• Exact Mass: 833.30
• IUPAC Name: 4-tert-butyl-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
• SMILES: CC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)cccc23)c1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[Ir]
• InChI: InChI=1S/C27H22NO.C19H16N.Ir/c1-27(2,3)19-15-16-28-24(17-19)23-14-8-13-22-21-12-7-11-20(25(21)29-26(22)23)18-9-5-4-6-10-18;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h4-13,15-17H,1-3H3;3-9,11-13H,1-2H3;/q2*-1;/i;1D3,2D3
• InChIKey: ONOGGFAOVZHTMT-RUHQGNAASA-N
• XLogP: 12.24
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.08
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine?

The IUPAC name of 4-tert-butyl-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine (CID 168843071) is 4-tert-butyl-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine.

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

The canonical SMILES for 4-tert-butyl-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine is CC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)cccc23)c1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[Ir].

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

The InChIKey is ONOGGFAOVZHTMT-RUHQGNAASA-N. The full InChI is InChI=1S/C27H22NO.C19H16N.Ir/c1-27(2,3)19-15-16-28-24(17-19)23-14-8-13-22-21-12-7-11-20(25(21)29-26(22)23)18-9-5-4-6-10-18;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h4-13,15-17H,1-3H3;3-9,11-13H,1-2H3;/q2*-1;/i;1D3,2D3;.

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

4-tert-butyl-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine has a molecular weight of 833.08 g/mol, XLogP of 12.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 168843071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).