5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]phenyl]phenyl]pyridine;iridium(3+)

C66H48F6IrN3 — CID 165148273

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

5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]phenyl]phenyl]pyridine;iridium(3+) (PubChem CID 165148273) has the molecular formula C66H48F6IrN3 and a molecular weight of 1189.34 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]phenyl]phenyl]pyridine;iridium(3+).

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]phenyl]phenyl]pyridine;iridium(3+)
• PubChem CID: 165148273
• Molecular Formula: C66H48F6IrN3
• Molecular Weight: 1189.34 g/mol
• Exact Mass: 1189.34
• IUPAC Name: 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]phenyl]phenyl]pyridine;iridium(3+)
• SMILES: FC(F)(F)C(CCc1ccc(-c2ccc(-c3cc(-c4[c-]cccc4)ncc3-c3ccccc3-c3cc(CCc4ccc(-c5[c-]cccc5)nc4)cc(CCc4ccc(-c5[c-]cccc5)nc4)c3)cc2)cc1)C(F)(F)F.[Ir+3]
• InChI: InChI=1S/C66H48F6N3.Ir/c67-65(68,69)64(66(70,71)72)37-28-45-24-29-50(30-25-45)51-31-33-52(34-32-51)59-41-63(55-16-8-3-9-17-55)75-44-60(59)58-19-11-10-18-57(58)56-39-48(22-20-46-26-35-61(73-42-46)53-12-4-1-5-13-53)38-49(40-56)23-21-47-27-36-62(74-43-47)54-14-6-2-7-15-54;/h1-12,14,16,18-19,24-27,29-36,38-44,64H,20-23,28,37H2;/q-3;+3
• InChIKey: NMEZCTFWLJYBKU-UHFFFAOYSA-N
• XLogP: 17.18
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1189.34
LogP ≤ 5	17.18
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]phenyl]-2-phenyl-4-[4-[4-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]phenyl]phenyl]pyridine;iridium(3+)?

The IUPAC name of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]phenyl]phenyl]pyridine;iridium(3+) (CID 165148273) is 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]phenyl]phenyl]pyridine;iridium(3+).

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

The canonical SMILES for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]phenyl]phenyl]pyridine;iridium(3+) is FC(F)(F)C(CCc1ccc(-c2ccc(-c3cc(-c4[c-]cccc4)ncc3-c3ccccc3-c3cc(CCc4ccc(-c5[c-]cccc5)nc4)cc(CCc4ccc(-c5[c-]cccc5)nc4)c3)cc2)cc1)C(F)(F)F.[Ir+3].

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

The InChIKey is NMEZCTFWLJYBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48F6N3.Ir/c67-65(68,69)64(66(70,71)72)37-28-45-24-29-50(30-25-45)51-31-33-52(34-32-51)59-41-63(55-16-8-3-9-17-55)75-44-60(59)58-19-11-10-18-57(58)56-39-48(22-20-46-26-35-61(73-42-46)53-12-4-1-5-13-53)38-49(40-56)23-21-47-27-36-62(74-43-47)54-14-6-2-7-15-54;/h1-12,14,16,18-19,24-27,29-36,38-44,64H,20-23,28,37H2;/q-3;+3.

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

5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]phenyl]phenyl]pyridine;iridium(3+) has a molecular weight of 1189.34 g/mol, XLogP of 17.18, 16 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]phenyl]-2-phenyl-4-[4-[4-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]phenyl]phenyl]pyridine;iridium(3+) is sourced from PubChem (CID 165148273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).