2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine;iridium(3+)

C63H44F4IrN3 — CID 164776236

About 2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine;iridium(3+)

2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine;iridium(3+) (PubChem CID 164776236) has the molecular formula C63H44F4IrN3 and a molecular weight of 1117.31 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine;iridium(3+).

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine;iridium(3+)
• PubChem CID: 164776236
• Molecular Formula: C63H44F4IrN3
• Molecular Weight: 1117.31 g/mol
• Exact Mass: 1117.35
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine;iridium(3+)
• SMILES: [2H]C([2H])([2H])c1cc(-c2[c-]cc(F)cc2F)ncc1CCc1cc(CCc2cnc(-c3[c-]cc(F)cc3F)cc2C([2H])([2H])[2H])cc(-c2ccccc2-c2cnc(-c3[c-]cccc3)cc2-c2ccc(-c3ccccc3)cc2)c1.[Ir+3]
• InChI: InChI=1S/C63H44F4N3.Ir/c1-40-29-62(55-27-25-51(64)34-59(55)66)68-37-48(40)19-17-42-31-43(18-20-49-38-69-63(30-41(49)2)56-28-26-52(65)35-60(56)67)33-50(32-42)53-15-9-10-16-54(53)58-39-70-61(47-13-7-4-8-14-47)36-57(58)46-23-21-45(22-24-46)44-11-5-3-6-12-44;/h3-13,15-16,21-26,29-39H,17-20H2,1-2H3;/q-3;+3/i1D3,2D3
• InChIKey: HZALUFADHJOWTQ-TXHXQZCNSA-N
• XLogP: 15.68
• 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	1117.31
LogP ≤ 5	15.68
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-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine;iridium(3+)?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine;iridium(3+) (CID 164776236) is 2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine;iridium(3+).

What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine;iridium(3+)?

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine;iridium(3+) is [2H]C([2H])([2H])c1cc(-c2[c-]cc(F)cc2F)ncc1CCc1cc(CCc2cnc(-c3[c-]cc(F)cc3F)cc2C([2H])([2H])[2H])cc(-c2ccccc2-c2cnc(-c3[c-]cccc3)cc2-c2ccc(-c3ccccc3)cc2)c1.[Ir+3].

What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine;iridium(3+)?

The InChIKey is HZALUFADHJOWTQ-TXHXQZCNSA-N. The full InChI is InChI=1S/C63H44F4N3.Ir/c1-40-29-62(55-27-25-51(64)34-59(55)66)68-37-48(40)19-17-42-31-43(18-20-49-38-69-63(30-41(49)2)56-28-26-52(65)35-60(56)67)33-50(32-42)53-15-9-10-16-54(53)58-39-70-61(47-13-7-4-8-14-47)36-57(58)46-23-21-45(22-24-46)44-11-5-3-6-12-44;/h3-13,15-16,21-26,29-39H,17-20H2,1-2H3;/q-3;+3/i1D3,2D3;.

What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine;iridium(3+)?

2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine;iridium(3+) has a molecular weight of 1117.31 g/mol, XLogP of 15.68, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine;iridium(3+) is sourced from PubChem (CID 164776236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).