6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)

C62H53IrN4O — CID 171405241

About 6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)

6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+) (PubChem CID 171405241) has the molecular formula C62H53IrN4O and a molecular weight of 1072.41 g/mol. Its IUPAC name is 6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+).

Molecular Properties

• Compound Name: 6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)
• PubChem CID: 171405241
• Molecular Formula: C62H53IrN4O
• Molecular Weight: 1072.41 g/mol
• Exact Mass: 1072.45
• IUPAC Name: 6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)
• SMILES: [2H]C([2H])([2H])c1ccc2c(n1)oc1c[c-]c(-c3cc(-c4ccccc4C([2H])([2H])[2H])c(C([2H])([2H])C([2H])([2H])c4cc(CC(C)(C)c5ccc(-c6[c-]cccc6)nc5)cc(CC(C)(C)c5ccc(-c6[c-]cccc6)nc5)c4)cn3)cc12.[Ir+3]
• InChI: InChI=1S/C62H53N4O.Ir/c1-41-15-13-14-20-52(41)54-35-58(48-24-30-59-55(34-48)53-27-21-42(2)66-60(53)67-59)63-38-49(54)23-22-43-31-44(36-61(3,4)50-25-28-56(64-39-50)46-16-9-7-10-17-46)33-45(32-43)37-62(5,6)51-26-29-57(65-40-51)47-18-11-8-12-19-47;/h7-16,18,20-21,25-35,38-40H,22-23,36-37H2,1-6H3;/q-3;+3/i1D3,2D3,22D2,23D2
• InChIKey: QNTWBLIKZQGNOQ-OCUKETTHSA-N
• XLogP: 14.67
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1072.41
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)?

The IUPAC name of 6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+) (CID 171405241) is 6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+).

What is the SMILES notation for 6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)?

The canonical SMILES for 6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+) is [2H]C([2H])([2H])c1ccc2c(n1)oc1c[c-]c(-c3cc(-c4ccccc4C([2H])([2H])[2H])c(C([2H])([2H])C([2H])([2H])c4cc(CC(C)(C)c5ccc(-c6[c-]cccc6)nc5)cc(CC(C)(C)c5ccc(-c6[c-]cccc6)nc5)c4)cn3)cc12.[Ir+3].

What is the InChIKey of 6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)?

The InChIKey is QNTWBLIKZQGNOQ-OCUKETTHSA-N. The full InChI is InChI=1S/C62H53N4O.Ir/c1-41-15-13-14-20-52(41)54-35-58(48-24-30-59-55(34-48)53-27-21-42(2)66-60(53)67-59)63-38-49(54)23-22-43-31-44(36-61(3,4)50-25-28-56(64-39-50)46-16-9-7-10-17-46)33-45(32-43)37-62(5,6)51-26-29-57(65-40-51)47-18-11-8-12-19-47;/h7-16,18,20-21,25-35,38-40H,22-23,36-37H2,1-6H3;/q-3;+3/i1D3,2D3,22D2,23D2;.

What are the key properties of 6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)?

6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+) has a molecular weight of 1072.41 g/mol, XLogP of 14.67, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+) is sourced from PubChem (CID 171405241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).