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

C62H52IrN3O — CID 171404836

About 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(3H-dibenzofuran-3-id-2-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-(3H-dibenzofuran-3-id-2-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+) (PubChem CID 171404836) has the molecular formula C62H52IrN3O and a molecular weight of 1054.38 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-(3H-dibenzofuran-3-id-2-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-(3H-dibenzofuran-3-id-2-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+)
• PubChem CID: 171404836
• Molecular Formula: C62H52IrN3O
• Molecular Weight: 1054.38 g/mol
• Exact Mass: 1054.42
• IUPAC Name: 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(3H-dibenzofuran-3-id-2-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+)
• SMILES: [2H]C([2H])([2H])c1ccccc1-c1cc(-c2[c-]cc3oc4ccccc4c3c2)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/C62H52N3O.Ir/c1-42-16-12-13-21-52(42)54-36-58(48-26-31-60-55(35-48)53-22-14-15-23-59(53)66-60)63-39-49(54)25-24-43-32-44(37-61(2,3)50-27-29-56(64-40-50)46-17-8-6-9-18-46)34-45(33-43)38-62(4,5)51-28-30-57(65-41-51)47-19-10-7-11-20-47;/h6-17,19,21-23,27-36,39-41H,24-25,37-38H2,1-5H3;/q-3;+3/i1D3,24D2,25D2
• InChIKey: DUWDZVSSRWKTSY-UPBQBPTASA-N
• XLogP: 14.97
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.38
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(3H-dibenzofuran-3-id-2-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-(3H-dibenzofuran-3-id-2-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+) (CID 171404836) is 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(3H-dibenzofuran-3-id-2-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-(3H-dibenzofuran-3-id-2-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-(3H-dibenzofuran-3-id-2-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+) is [2H]C([2H])([2H])c1ccccc1-c1cc(-c2[c-]cc3oc4ccccc4c3c2)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-(3H-dibenzofuran-3-id-2-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+)?

The InChIKey is DUWDZVSSRWKTSY-UPBQBPTASA-N. The full InChI is InChI=1S/C62H52N3O.Ir/c1-42-16-12-13-21-52(42)54-36-58(48-26-31-60-55(35-48)53-22-14-15-23-59(53)66-60)63-39-49(54)25-24-43-32-44(37-61(2,3)50-27-29-56(64-40-50)46-17-8-6-9-18-46)34-45(33-43)38-62(4,5)51-28-30-57(65-41-51)47-19-10-7-11-20-47;/h6-17,19,21-23,27-36,39-41H,24-25,37-38H2,1-5H3;/q-3;+3/i1D3,24D2,25D2;.

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-(3H-dibenzofuran-3-id-2-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-(3H-dibenzofuran-3-id-2-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+) has a molecular weight of 1054.38 g/mol, XLogP of 14.97, 14 rotatable bonds, 0 hydrogen bond donors, and 4 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-(3H-dibenzofuran-3-id-2-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+) is sourced from PubChem (CID 171404836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).