5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+)

C65H58IrN3 — CID 171404778

About 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+)

5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+) (PubChem CID 171404778) has the molecular formula C65H58IrN3 and a molecular weight of 1080.46 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+).

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+)
• PubChem CID: 171404778
• Molecular Formula: C65H58IrN3
• Molecular Weight: 1080.46 g/mol
• Exact Mass: 1080.47
• IUPAC Name: 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+)
• SMILES: [2H]C([2H])([2H])c1ccccc1-c1cc(-c2[c-]cc3c(c2)-c2ccccc2C3(C)C)ncc1C([2H])([2H])C([2H])([2H])c1cc(CC(C)(C)c2ccc(-c3[c-]cccc3)nc2)cc(CC(C)(C)c2ccc(-c3[c-]cccc3)nc2)c1.[Ir+3]
• InChI: InChI=1S/C65H58N3.Ir/c1-44-18-14-15-23-54(44)56-38-62(50-28-31-59-57(37-50)55-24-16-17-25-58(55)65(59,6)7)66-41-51(56)27-26-45-34-46(39-63(2,3)52-29-32-60(67-42-52)48-19-10-8-11-20-48)36-47(35-45)40-64(4,5)53-30-33-61(68-43-53)49-21-12-9-13-22-49;/h8-19,21,23-25,29-38,41-43H,26-27,39-40H2,1-7H3;/q-3;+3/i1D3,26D2,27D2
• InChIKey: VZXLVZZCWVXFNP-WABFYIOYSA-N
• XLogP: 15.38
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.46
LogP ≤ 5	15.38
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-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+)?

The IUPAC name of 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+) (CID 171404778) is 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+).

What is the SMILES notation for 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+)?

The canonical SMILES for 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+) is [2H]C([2H])([2H])c1ccccc1-c1cc(-c2[c-]cc3c(c2)-c2ccccc2C3(C)C)ncc1C([2H])([2H])C([2H])([2H])c1cc(CC(C)(C)c2ccc(-c3[c-]cccc3)nc2)cc(CC(C)(C)c2ccc(-c3[c-]cccc3)nc2)c1.[Ir+3].

What is the InChIKey of 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+)?

The InChIKey is VZXLVZZCWVXFNP-WABFYIOYSA-N. The full InChI is InChI=1S/C65H58N3.Ir/c1-44-18-14-15-23-54(44)56-38-62(50-28-31-59-57(37-50)55-24-16-17-25-58(55)65(59,6)7)66-41-51(56)27-26-45-34-46(39-63(2,3)52-29-32-60(67-42-52)48-19-10-8-11-20-48)36-47(35-45)40-64(4,5)53-30-33-61(68-43-53)49-21-12-9-13-22-49;/h8-19,21,23-25,29-38,41-43H,26-27,39-40H2,1-7H3;/q-3;+3/i1D3,26D2,27D2;.

What are the key properties of 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+)?

5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+) has a molecular weight of 1080.46 g/mol, XLogP of 15.38, 14 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-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+) is sourced from PubChem (CID 171404778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).