5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+)

C66H62IrN3 — CID 171438369

About 5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+)

5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+) (PubChem CID 171438369) has the molecular formula C66H62IrN3 and a molecular weight of 1089.46 g/mol. Its IUPAC name is 5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+).

Molecular Properties

• Compound Name: 5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+)
• PubChem CID: 171438369
• Molecular Formula: C66H62IrN3
• Molecular Weight: 1089.46 g/mol
• Exact Mass: 1089.46
• IUPAC Name: 5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+)
• SMILES: Cc1c[c-]c(-c2ccc(CCc3cc(CCc4c[c-]c(-c5ccccn5)cc4)cc(C4CCC(C)(C)CC4)c3)cn2)cc1.Cc1cc(-c2ccccc2)cc(C)c1-c1ccnc(-c2[c-]cccc2)c1.[Ir+3]
• InChI: InChI=1S/C41H42N2.C25H20N.Ir/c1-30-7-16-36(17-8-30)40-20-15-32(29-43-40)10-12-34-26-33(27-38(28-34)35-21-23-41(2,3)24-22-35)11-9-31-13-18-37(19-14-31)39-6-4-5-25-42-39;1-18-15-23(20-9-5-3-6-10-20)16-19(2)25(18)22-13-14-26-24(17-22)21-11-7-4-8-12-21;/h4-8,13-16,18,20,25-29,35H,9-12,21-24H2,1-3H3;3-11,13-17H,1-2H3;/q-2;-1;+3
• InChIKey: WRTNXGHSOMSXEZ-UHFFFAOYSA-N
• XLogP: 16.47
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.46
LogP ≤ 5	16.47
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 5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+)?

The IUPAC name of 5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+) (CID 171438369) is 5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+).

What is the SMILES notation for 5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+)?

The canonical SMILES for 5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+) is Cc1c[c-]c(-c2ccc(CCc3cc(CCc4c[c-]c(-c5ccccn5)cc4)cc(C4CCC(C)(C)CC4)c3)cn2)cc1.Cc1cc(-c2ccccc2)cc(C)c1-c1ccnc(-c2[c-]cccc2)c1.[Ir+3].

What is the InChIKey of 5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+)?

The InChIKey is WRTNXGHSOMSXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N2.C25H20N.Ir/c1-30-7-16-36(17-8-30)40-20-15-32(29-43-40)10-12-34-26-33(27-38(28-34)35-21-23-41(2,3)24-22-35)11-9-31-13-18-37(19-14-31)39-6-4-5-25-42-39;1-18-15-23(20-9-5-3-6-10-20)16-19(2)25(18)22-13-14-26-24(17-22)21-11-7-4-8-12-21;/h4-8,13-16,18,20,25-29,35H,9-12,21-24H2,1-3H3;3-11,13-17H,1-2H3;/q-2;-1;+3.

What are the key properties of 5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+)?

5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+) has a molecular weight of 1089.46 g/mol, XLogP of 16.47, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+) is sourced from PubChem (CID 171438369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).