2-(8-cyclohexyl-3H-dibenzofuran-3-id-2-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

C45H42IrN2O-2 — CID 162710062

About 2-(8-cyclohexyl-3H-dibenzofuran-3-id-2-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

2-(8-cyclohexyl-3H-dibenzofuran-3-id-2-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 162710062) has the molecular formula C45H42IrN2O-2 and a molecular weight of 825.10 g/mol. Its IUPAC name is 2-(8-cyclohexyl-3H-dibenzofuran-3-id-2-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: 2-(8-cyclohexyl-3H-dibenzofuran-3-id-2-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 162710062
• Molecular Formula: C45H42IrN2O-2
• Molecular Weight: 825.10 g/mol
• Exact Mass: 825.33
• IUPAC Name: 2-(8-cyclohexyl-3H-dibenzofuran-3-id-2-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• SMILES: CC(C)(c1ccccc1)c1ccnc(-c2[c-]cc3oc4ccc(C5CCCCC5)cc4c3c2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir]
• InChI: InChI=1S/C32H30NO.C13H12N.Ir/c1-32(2,25-11-7-4-8-12-25)26-17-18-33-29(21-26)24-14-16-31-28(20-24)27-19-23(13-15-30(27)34-31)22-9-5-3-6-10-22;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4,7-8,11-13,15-22H,3,5-6,9-10H2,1-2H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3
• InChIKey: ORHQBLRLPWKCAC-RUHQGNAASA-N
• XLogP: 11.98
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.10
LogP ≤ 5	11.98
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-(8-cyclohexyl-3H-dibenzofuran-3-id-2-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of 2-(8-cyclohexyl-3H-dibenzofuran-3-id-2-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 162710062) is 2-(8-cyclohexyl-3H-dibenzofuran-3-id-2-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

What is the SMILES notation for 2-(8-cyclohexyl-3H-dibenzofuran-3-id-2-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The canonical SMILES for 2-(8-cyclohexyl-3H-dibenzofuran-3-id-2-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is CC(C)(c1ccccc1)c1ccnc(-c2[c-]cc3oc4ccc(C5CCCCC5)cc4c3c2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].

What is the InChIKey of 2-(8-cyclohexyl-3H-dibenzofuran-3-id-2-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The InChIKey is ORHQBLRLPWKCAC-RUHQGNAASA-N. The full InChI is InChI=1S/C32H30NO.C13H12N.Ir/c1-32(2,25-11-7-4-8-12-25)26-17-18-33-29(21-26)24-14-16-31-28(20-24)27-19-23(13-15-30(27)34-31)22-9-5-3-6-10-22;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4,7-8,11-13,15-22H,3,5-6,9-10H2,1-2H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;.

What are the key properties of 2-(8-cyclohexyl-3H-dibenzofuran-3-id-2-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

2-(8-cyclohexyl-3H-dibenzofuran-3-id-2-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 825.10 g/mol, XLogP of 11.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-cyclohexyl-3H-dibenzofuran-3-id-2-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 162710062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).