4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-7,7,10,10-tetramethyl-8,9-dihydro-3H-[1]benzofuro[3,2-b]quinoxalin-3-ide;iridium(3+)

C62H60IrN5O — CID 171405275

About 4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-7,7,10,10-tetramethyl-8,9-dihydro-3H-[1]benzofuro[3,2-b]quinoxalin-3-ide;iridium(3+)

4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-7,7,10,10-tetramethyl-8,9-dihydro-3H-[1]benzofuro[3,2-b]quinoxalin-3-ide;iridium(3+) (PubChem CID 171405275) has the molecular formula C62H60IrN5O and a molecular weight of 1090.46 g/mol. Its IUPAC name is 4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-7,7,10,10-tetramethyl-8,9-dihydro-3H-[1]benzofuro[3,2-b]quinoxalin-3-ide;iridium(3+).

Molecular Properties

• Compound Name: 4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-7,7,10,10-tetramethyl-8,9-dihydro-3H-[1]benzofuro[3,2-b]quinoxalin-3-ide;iridium(3+)
• PubChem CID: 171405275
• Molecular Formula: C62H60IrN5O
• Molecular Weight: 1090.46 g/mol
• Exact Mass: 1090.49
• IUPAC Name: 4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-7,7,10,10-tetramethyl-8,9-dihydro-3H-[1]benzofuro[3,2-b]quinoxalin-3-ide;iridium(3+)
• SMILES: [2H]C([2H])([2H])c1cc(-c2[c-]ccc3c2oc2nc4c(nc23)C(C)(C)CCC4(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/C62H60N5O.Ir/c1-40-31-53(49-21-16-22-50-54-58(68-55(49)50)67-57-56(66-54)59(2,3)29-30-60(57,4)5)63-37-46(40)24-23-41-32-42(35-61(6,7)47-25-27-51(64-38-47)44-17-12-10-13-18-44)34-43(33-41)36-62(8,9)48-26-28-52(65-39-48)45-19-14-11-15-20-45;/h10-17,19,22,25-28,31-34,37-39H,23-24,29-30,35-36H2,1-9H3;/q-3;+3/i1D3,23D2,24D2
• InChIKey: BLDFSYMCBCLFSB-IUFPBWHASA-N
• XLogP: 14.44
• TPSA: 77.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1090.46
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-7,7,10,10-tetramethyl-8,9-dihydro-3H-[1]benzofuro[3,2-b]quinoxalin-3-ide;iridium(3+)?

The IUPAC name of 4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-7,7,10,10-tetramethyl-8,9-dihydro-3H-[1]benzofuro[3,2-b]quinoxalin-3-ide;iridium(3+) (CID 171405275) is 4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-7,7,10,10-tetramethyl-8,9-dihydro-3H-[1]benzofuro[3,2-b]quinoxalin-3-ide;iridium(3+).

What is the SMILES notation for 4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-7,7,10,10-tetramethyl-8,9-dihydro-3H-[1]benzofuro[3,2-b]quinoxalin-3-ide;iridium(3+)?

The canonical SMILES for 4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-7,7,10,10-tetramethyl-8,9-dihydro-3H-[1]benzofuro[3,2-b]quinoxalin-3-ide;iridium(3+) is [2H]C([2H])([2H])c1cc(-c2[c-]ccc3c2oc2nc4c(nc23)C(C)(C)CCC4(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 4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-7,7,10,10-tetramethyl-8,9-dihydro-3H-[1]benzofuro[3,2-b]quinoxalin-3-ide;iridium(3+)?

The InChIKey is BLDFSYMCBCLFSB-IUFPBWHASA-N. The full InChI is InChI=1S/C62H60N5O.Ir/c1-40-31-53(49-21-16-22-50-54-58(68-55(49)50)67-57-56(66-54)59(2,3)29-30-60(57,4)5)63-37-46(40)24-23-41-32-42(35-61(6,7)47-25-27-51(64-38-47)44-17-12-10-13-18-44)34-43(33-41)36-62(8,9)48-26-28-52(65-39-48)45-19-14-11-15-20-45;/h10-17,19,22,25-28,31-34,37-39H,23-24,29-30,35-36H2,1-9H3;/q-3;+3/i1D3,23D2,24D2;.

What are the key properties of 4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-7,7,10,10-tetramethyl-8,9-dihydro-3H-[1]benzofuro[3,2-b]quinoxalin-3-ide;iridium(3+)?

4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-7,7,10,10-tetramethyl-8,9-dihydro-3H-[1]benzofuro[3,2-b]quinoxalin-3-ide;iridium(3+) has a molecular weight of 1090.46 g/mol, XLogP of 14.44, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-7,7,10,10-tetramethyl-8,9-dihydro-3H-[1]benzofuro[3,2-b]quinoxalin-3-ide;iridium(3+) is sourced from PubChem (CID 171405275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).