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

C41H35FIrN2O-2 — CID 164712125

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

2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium (PubChem CID 164712125) has the molecular formula C41H35FIrN2O-2 and a molecular weight of 789.00 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium
• PubChem CID: 164712125
• Molecular Formula: C41H35FIrN2O-2
• Molecular Weight: 789.00 g/mol
• Exact Mass: 789.28
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2cc(CC(C)(C)C)c(C([2H])([2H])[2H])cn2)c(F)c1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1cc(-c2ccccc2)ccn1
• InChI: InChI=1S/C23H14NO.C18H21FN.Ir/c1-2-7-16(8-3-1)17-13-14-24-21(15-17)20-11-6-10-19-18-9-4-5-12-22(18)25-23(19)20;1-12-6-7-15(16(19)8-12)17-9-14(10-18(3,4)5)13(2)11-20-17;/h1-10,12-15H;6,8-9,11H,10H2,1-5H3;/q2*-1;/i;1D3,2D3
• InChIKey: AMCNHGDNTGOYHT-RUHQGNAASA-N
• XLogP: 11.01
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.00
LogP ≤ 5	11.01
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-phenylpyridine;4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium (CID 164712125) is 2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium.

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

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium is [2H]C([2H])([2H])c1c[c-]c(-c2cc(CC(C)(C)C)c(C([2H])([2H])[2H])cn2)c(F)c1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1cc(-c2ccccc2)ccn1.

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

The InChIKey is AMCNHGDNTGOYHT-RUHQGNAASA-N. The full InChI is InChI=1S/C23H14NO.C18H21FN.Ir/c1-2-7-16(8-3-1)17-13-14-24-21(15-17)20-11-6-10-19-18-9-4-5-12-22(18)25-23(19)20;1-12-6-7-15(16(19)8-12)17-9-14(10-18(3,4)5)13(2)11-20-17;/h1-10,12-15H;6,8-9,11H,10H2,1-5H3;/q2*-1;/i;1D3,2D3;.

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

2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium has a molecular weight of 789.00 g/mol, XLogP of 11.01, 6 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-phenylpyridine;4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium is sourced from PubChem (CID 164712125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).