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

C50H44IrN2O-2 — CID 166503396

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

4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)pyridine;5-(dideuteriomethyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (PubChem CID 166503396) has the molecular formula C50H44IrN2O-2 and a molecular weight of 887.17 g/mol. Its IUPAC name is 4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)pyridine;5-(dideuteriomethyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

• Compound Name: 4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)pyridine;5-(dideuteriomethyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
• PubChem CID: 166503396
• Molecular Formula: C50H44IrN2O-2
• Molecular Weight: 887.17 g/mol
• Exact Mass: 887.35
• IUPAC Name: 4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)pyridine;5-(dideuteriomethyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
• SMILES: [2H]C([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]C1(c2ccc(-c3ccnc(-c4[c-]ccc5c4oc4ccccc45)c3)cc2)CCC(C)(C)CC1.[Ir]
• InChI: InChI=1S/C31H28NO.C19H16N.Ir/c1-31(2)17-14-23(15-18-31)21-10-12-22(13-11-21)24-16-19-32-28(20-24)27-8-5-7-26-25-6-3-4-9-29(25)33-30(26)27;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h3-7,9-13,16,19-20,23H,14-15,17-18H2,1-2H3;3-9,11-13H,1-2H3;/q2*-1;/i23D;1D2,2D3
• InChIKey: CULRHBAAZSUBEB-ALWYAAHRSA-N
• XLogP: 13.63
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.17
LogP ≤ 5	13.63
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-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)pyridine;5-(dideuteriomethyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The IUPAC name of 4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)pyridine;5-(dideuteriomethyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (CID 166503396) is 4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)pyridine;5-(dideuteriomethyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

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

The canonical SMILES for 4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)pyridine;5-(dideuteriomethyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is [2H]C([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]C1(c2ccc(-c3ccnc(-c4[c-]ccc5c4oc4ccccc45)c3)cc2)CCC(C)(C)CC1.[Ir].

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

The InChIKey is CULRHBAAZSUBEB-ALWYAAHRSA-N. The full InChI is InChI=1S/C31H28NO.C19H16N.Ir/c1-31(2)17-14-23(15-18-31)21-10-12-22(13-11-21)24-16-19-32-28(20-24)27-8-5-7-26-25-6-3-4-9-29(25)33-30(26)27;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h3-7,9-13,16,19-20,23H,14-15,17-18H2,1-2H3;3-9,11-13H,1-2H3;/q2*-1;/i23D;1D2,2D3;.

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

4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)pyridine;5-(dideuteriomethyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 887.17 g/mol, XLogP of 13.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)pyridine;5-(dideuteriomethyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 166503396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).