4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

C41H36IrN2O-2 — CID 162454509

About 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 162454509) has the molecular formula C41H36IrN2O-2 and a molecular weight of 768.99 g/mol. Its IUPAC name is 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
• PubChem CID: 162454509
• Molecular Formula: C41H36IrN2O-2
• Molecular Weight: 768.99 g/mol
• Exact Mass: 769.27
• IUPAC Name: 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C1(c2ccnc(-c3[c-]ccc4c3oc3c5ccccc5ccc43)c2)CCC(C)(C)CC1.[Ir]
• InChI: InChI=1S/C29H26NO.C12H10N.Ir/c1-29(2)15-12-19(13-16-29)21-14-17-30-26(18-21)25-9-5-8-23-24-11-10-20-6-3-4-7-22(20)27(24)31-28(23)25;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h3-8,10-11,14,17-19H,12-13,15-16H2,1-2H3;2-5,7-9H,1H3;/q2*-1;/i19D;1D3
• InChIKey: ZOYDLIATGDSBBA-GHFWOIFDSA-N
• XLogP: 11.14
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.99
LogP ≤ 5	11.14
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-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The IUPAC name of 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (CID 162454509) is 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.

What is the SMILES notation for 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The canonical SMILES for 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C1(c2ccnc(-c3[c-]ccc4c3oc3c5ccccc5ccc43)c2)CCC(C)(C)CC1.[Ir].

What is the InChIKey of 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The InChIKey is ZOYDLIATGDSBBA-GHFWOIFDSA-N. The full InChI is InChI=1S/C29H26NO.C12H10N.Ir/c1-29(2)15-12-19(13-16-29)21-14-17-30-26(18-21)25-9-5-8-23-24-11-10-20-6-3-4-7-22(20)27(24)31-28(23)25;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h3-8,10-11,14,17-19H,12-13,15-16H2,1-2H3;2-5,7-9H,1H3;/q2*-1;/i19D;1D3;.

What are the key properties of 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 768.99 g/mol, XLogP of 11.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 162454509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).