5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)

C64H47F3IrN3 — CID 165148691

About 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)

5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+) (PubChem CID 165148691) has the molecular formula C64H47F3IrN3 and a molecular weight of 1107.31 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+).

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)
• PubChem CID: 165148691
• Molecular Formula: C64H47F3IrN3
• Molecular Weight: 1107.31 g/mol
• Exact Mass: 1107.34
• IUPAC Name: 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)
• SMILES: FC(F)(F)CCc1ccc(-c2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(CCc3ccc(-c4[c-]cccc4)nc3)c2)c(-c2cnc(-c3[c-]cccc3)cc2-c2ccc(-c3ccccc3)cc2)c1.[Ir+3]
• InChI: InChI=1S/C64H47F3N3.Ir/c65-64(66,67)36-35-45-25-32-57(59(40-45)60-44-70-63(55-19-11-4-12-20-55)41-58(60)52-30-28-51(29-31-52)50-13-5-1-6-14-50)56-38-48(23-21-46-26-33-61(68-42-46)53-15-7-2-8-16-53)37-49(39-56)24-22-47-27-34-62(69-43-47)54-17-9-3-10-18-54;/h1-15,17,19,25-34,37-44H,21-24,35-36H2;/q-3;+3
• InChIKey: OLJYIHIBPKAZHT-UHFFFAOYSA-N
• XLogP: 16.00
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.31
LogP ≤ 5	16.00
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-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)?

The IUPAC name of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+) (CID 165148691) is 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+).

What is the SMILES notation for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)?

The canonical SMILES for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+) is FC(F)(F)CCc1ccc(-c2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(CCc3ccc(-c4[c-]cccc4)nc3)c2)c(-c2cnc(-c3[c-]cccc3)cc2-c2ccc(-c3ccccc3)cc2)c1.[Ir+3].

What is the InChIKey of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)?

The InChIKey is OLJYIHIBPKAZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H47F3N3.Ir/c65-64(66,67)36-35-45-25-32-57(59(40-45)60-44-70-63(55-19-11-4-12-20-55)41-58(60)52-30-28-51(29-31-52)50-13-5-1-6-14-50)56-38-48(23-21-46-26-33-61(68-42-46)53-15-7-2-8-16-53)37-49(39-56)24-22-47-27-34-62(69-43-47)54-17-9-3-10-18-54;/h1-15,17,19,25-34,37-44H,21-24,35-36H2;/q-3;+3.

What are the key properties of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)?

5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+) has a molecular weight of 1107.31 g/mol, XLogP of 16.00, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+) is sourced from PubChem (CID 165148691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).