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

C62H52IrN3S — CID 171404727

About 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(3H-dibenzothiophen-3-id-4-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-dibenzothiophen-3-id-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+) (PubChem CID 171404727) has the molecular formula C62H52IrN3S and a molecular weight of 1070.45 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-dibenzothiophen-3-id-4-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-dibenzothiophen-3-id-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+)
• PubChem CID: 171404727
• Molecular Formula: C62H52IrN3S
• Molecular Weight: 1070.45 g/mol
• Exact Mass: 1070.40
• IUPAC Name: 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(3H-dibenzothiophen-3-id-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+)
• SMILES: [2H]C([2H])([2H])c1ccccc1-c1cc(-c2[c-]ccc3c2sc2ccccc23)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/C62H52N3S.Ir/c1-42-17-12-13-22-51(42)55-36-58(54-25-16-24-53-52-23-14-15-26-59(52)66-60(53)54)63-39-48(55)28-27-43-33-44(37-61(2,3)49-29-31-56(64-40-49)46-18-8-6-9-19-46)35-45(34-43)38-62(4,5)50-30-32-57(65-41-50)47-20-10-7-11-21-47;/h6-18,20,22-24,26,29-36,39-41H,27-28,37-38H2,1-5H3;/q-3;+3/i1D3,27D2,28D2
• InChIKey: XKJORARJKDKJNR-GYOUWOTLSA-N
• XLogP: 15.44
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1070.45
LogP ≤ 5	15.44
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-dibenzothiophen-3-id-4-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-dibenzothiophen-3-id-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+) (CID 171404727) is 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(3H-dibenzothiophen-3-id-4-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-dibenzothiophen-3-id-4-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-dibenzothiophen-3-id-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+) is [2H]C([2H])([2H])c1ccccc1-c1cc(-c2[c-]ccc3c2sc2ccccc23)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-dibenzothiophen-3-id-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+)?

The InChIKey is XKJORARJKDKJNR-GYOUWOTLSA-N. The full InChI is InChI=1S/C62H52N3S.Ir/c1-42-17-12-13-22-51(42)55-36-58(54-25-16-24-53-52-23-14-15-26-59(52)66-60(53)54)63-39-48(55)28-27-43-33-44(37-61(2,3)49-29-31-56(64-40-49)46-18-8-6-9-19-46)35-45(34-43)38-62(4,5)50-30-32-57(65-41-50)47-20-10-7-11-21-47;/h6-18,20,22-24,26,29-36,39-41H,27-28,37-38H2,1-5H3;/q-3;+3/i1D3,27D2,28D2;.

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-dibenzothiophen-3-id-4-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-dibenzothiophen-3-id-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+) has a molecular weight of 1070.45 g/mol, XLogP of 15.44, 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-dibenzothiophen-3-id-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+) is sourced from PubChem (CID 171404727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).