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

C47H40IrN2O-2 — CID 156621826

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

2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (PubChem CID 156621826) has the molecular formula C47H40IrN2O-2 and a molecular weight of 849.12 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
• PubChem CID: 156621826
• Molecular Formula: C47H40IrN2O-2
• Molecular Weight: 849.12 g/mol
• Exact Mass: 849.33
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1-c1ccccc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1-c1ccccc1.[Ir]
• InChI: InChI=1S/C24H16NO.C23H24N.Ir/c1-16-15-25-22(14-21(16)17-8-3-2-4-9-17)20-12-7-11-19-18-10-5-6-13-23(18)26-24(19)20;1-17-10-12-20(14-21(17)19-8-6-5-7-9-19)22-13-11-18(16-24-22)15-23(2,3)4;/h2-11,13-15H,1H3;5-11,13-14,16H,15H2,1-4H3;/q2*-1;/i1D3;1D3,15D2
• InChIKey: CVZXJQPICGRSFD-QSDWNHDLSA-N
• XLogP: 12.53
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.12
LogP ≤ 5	12.53
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 2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (CID 156621826) is 2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

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

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1-c1ccccc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1-c1ccccc1.[Ir].

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

The InChIKey is CVZXJQPICGRSFD-QSDWNHDLSA-N. The full InChI is InChI=1S/C24H16NO.C23H24N.Ir/c1-16-15-25-22(14-21(16)17-8-3-2-4-9-17)20-12-7-11-19-18-10-5-6-13-23(18)26-24(19)20;1-17-10-12-20(14-21(17)19-8-6-5-7-9-19)22-13-11-18(16-24-22)15-23(2,3)4;/h2-11,13-15H,1H3;5-11,13-14,16H,15H2,1-4H3;/q2*-1;/i1D3;1D3,15D2;.

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

2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 849.12 g/mol, XLogP of 12.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 156621826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).