2-[4-[2-[3,5-bis[2-(2-fluoro-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+)

C61H42F2IrN3 — CID 165148622

About 2-[4-[2-[3,5-bis[2-(2-fluoro-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+)

2-[4-[2-[3,5-bis[2-(2-fluoro-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+) (PubChem CID 165148622) has the molecular formula C61H42F2IrN3 and a molecular weight of 1047.24 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-(2-fluoro-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+).

Molecular Properties

• Compound Name: 2-[4-[2-[3,5-bis[2-(2-fluoro-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+)
• PubChem CID: 165148622
• Molecular Formula: C61H42F2IrN3
• Molecular Weight: 1047.24 g/mol
• Exact Mass: 1047.30
• IUPAC Name: 2-[4-[2-[3,5-bis[2-(2-fluoro-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+)
• SMILES: Fc1cc(-c2ccccn2)[c-]cc1CCc1cc(CCc2c[c-]c(-c3ccccn3)cc2F)cc(-c2ccccc2-c2c[c-]c(-c3cc(-c4ccc(-c5ccccc5)cc4)ccn3)cc2)c1.[Ir+3]
• InChI: InChI=1S/C61H42F2N3.Ir/c62-57-39-52(59-14-6-8-33-64-59)30-26-48(57)18-16-42-36-43(17-19-49-27-31-53(40-58(49)63)60-15-7-9-34-65-60)38-54(37-42)56-13-5-4-12-55(56)47-24-28-50(29-25-47)61-41-51(32-35-66-61)46-22-20-45(21-23-46)44-10-2-1-3-11-44;/h1-15,20-28,32-41H,16-19H2;/q-3;+3
• InChIKey: ZAPLARVHKQTOJI-UHFFFAOYSA-N
• XLogP: 14.79
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.24
LogP ≤ 5	14.79
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-[4-[2-[3,5-bis[2-(2-fluoro-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+)?

The IUPAC name of 2-[4-[2-[3,5-bis[2-(2-fluoro-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+) (CID 165148622) is 2-[4-[2-[3,5-bis[2-(2-fluoro-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+).

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

The canonical SMILES for 2-[4-[2-[3,5-bis[2-(2-fluoro-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+) is Fc1cc(-c2ccccn2)[c-]cc1CCc1cc(CCc2c[c-]c(-c3ccccn3)cc2F)cc(-c2ccccc2-c2c[c-]c(-c3cc(-c4ccc(-c5ccccc5)cc4)ccn3)cc2)c1.[Ir+3].

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

The InChIKey is ZAPLARVHKQTOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42F2N3.Ir/c62-57-39-52(59-14-6-8-33-64-59)30-26-48(57)18-16-42-36-43(17-19-49-27-31-53(40-58(49)63)60-15-7-9-34-65-60)38-54(37-42)56-13-5-4-12-55(56)47-24-28-50(29-25-47)61-41-51(32-35-66-61)46-22-20-45(21-23-46)44-10-2-1-3-11-44;/h1-15,20-28,32-41H,16-19H2;/q-3;+3.

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

2-[4-[2-[3,5-bis[2-(2-fluoro-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+) has a molecular weight of 1047.24 g/mol, XLogP of 14.79, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3,5-bis[2-(2-fluoro-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+) is sourced from PubChem (CID 165148622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).