4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-[6-phenyl-7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine

C59H51F3IrN2O-2 — CID 169301517

About 4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-[6-phenyl-7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine

4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-[6-phenyl-7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine (PubChem CID 169301517) has the molecular formula C59H51F3IrN2O-2 and a molecular weight of 1067.37 g/mol. Its IUPAC name is 4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-[6-phenyl-7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: 4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-[6-phenyl-7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
• PubChem CID: 169301517
• Molecular Formula: C59H51F3IrN2O-2
• Molecular Weight: 1067.37 g/mol
• Exact Mass: 1067.45
• IUPAC Name: 4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-[6-phenyl-7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]c1cc(C2([2H])CCC(C)(C)CC2)cc(C([2H])([2H])[2H])c1-c1cc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(C(F)(F)F)ccc23)ncc1C([2H])([2H])[2H].[Ir]
• InChI: InChI=1S/C40H35F3NO.C19H16N.Ir/c1-24-21-28(26-17-19-39(3,4)20-18-26)13-14-29(24)33-22-35(44-23-25(33)2)32-12-8-11-30-31-15-16-34(40(41,42)43)36(38(31)45-37(30)32)27-9-6-5-7-10-27;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h5-11,13-16,21-23,26H,17-20H2,1-4H3;3-9,11-13H,1-2H3;/q2*-1;/i1D3,2D3,14D,26D;1D3,2D3
• InChIKey: AMWJBUKFXOQENX-SYDCNEIASA-N
• XLogP: 16.93
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.37
LogP ≤ 5	16.93
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-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-[6-phenyl-7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine?

The IUPAC name of 4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-[6-phenyl-7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine (CID 169301517) is 4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-[6-phenyl-7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine.

What is the SMILES notation for 4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-[6-phenyl-7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine?

The canonical SMILES for 4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-[6-phenyl-7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]c1cc(C2([2H])CCC(C)(C)CC2)cc(C([2H])([2H])[2H])c1-c1cc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(C(F)(F)F)ccc23)ncc1C([2H])([2H])[2H].[Ir].

What is the InChIKey of 4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-[6-phenyl-7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine?

The InChIKey is AMWJBUKFXOQENX-SYDCNEIASA-N. The full InChI is InChI=1S/C40H35F3NO.C19H16N.Ir/c1-24-21-28(26-17-19-39(3,4)20-18-26)13-14-29(24)33-22-35(44-23-25(33)2)32-12-8-11-30-31-15-16-34(40(41,42)43)36(38(31)45-37(30)32)27-9-6-5-7-10-27;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h5-11,13-16,21-23,26H,17-20H2,1-4H3;3-9,11-13H,1-2H3;/q2*-1;/i1D3,2D3,14D,26D;1D3,2D3;.

What are the key properties of 4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-[6-phenyl-7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine?

4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-[6-phenyl-7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine has a molecular weight of 1067.37 g/mol, XLogP of 16.93, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-[6-phenyl-7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 169301517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).