6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2,4-dideuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)

C55H43IrN4O — CID 170931019

About 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2,4-dideuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)

6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2,4-dideuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (PubChem CID 170931019) has the molecular formula C55H43IrN4O and a molecular weight of 991.33 g/mol. Its IUPAC name is 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2,4-dideuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+).

Molecular Properties

• Compound Name: 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2,4-dideuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• PubChem CID: 170931019
• Molecular Formula: C55H43IrN4O
• Molecular Weight: 991.33 g/mol
• Exact Mass: 991.45
• IUPAC Name: 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2,4-dideuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• SMILES: [2H]c1cc2c(oc3c(-c4cc(C([2H])([2H])[2H])c(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7[c-]cccc7)cc6C([2H])([2H])[2H])cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7[c-]cccc7)cc6C([2H])([2H])[2H])c5)cn4)[c-]ccc32)c([2H])c1C#N.[Ir+3]
• InChI: InChI=1S/C55H43N4O.Ir/c1-36-25-51(43-11-6-4-7-12-43)57-33-45(36)21-17-39-28-40(18-22-46-34-58-52(26-37(46)2)44-13-8-5-9-14-44)30-41(29-39)19-23-47-35-59-53(27-38(47)3)50-16-10-15-49-48-24-20-42(32-56)31-54(48)60-55(49)50;/h4-11,13,15,20,24-31,33-35H,17-19,21-23H2,1-3H3;/q-3;+3/i1D3,2D3,3D3,17D2,18D2,19D2,20D,21D2,22D2,23D2,31D
• InChIKey: XVUFHDDEOQIQBH-PANFEYLUSA-N
• XLogP: 12.32
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.33
LogP ≤ 5	12.32
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[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2,4-dideuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)?

The IUPAC name of 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2,4-dideuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (CID 170931019) is 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2,4-dideuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+).

What is the SMILES notation for 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2,4-dideuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)?

The canonical SMILES for 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2,4-dideuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is [2H]c1cc2c(oc3c(-c4cc(C([2H])([2H])[2H])c(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7[c-]cccc7)cc6C([2H])([2H])[2H])cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7[c-]cccc7)cc6C([2H])([2H])[2H])c5)cn4)[c-]ccc32)c([2H])c1C#N.[Ir+3].

What is the InChIKey of 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2,4-dideuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)?

The InChIKey is XVUFHDDEOQIQBH-PANFEYLUSA-N. The full InChI is InChI=1S/C55H43N4O.Ir/c1-36-25-51(43-11-6-4-7-12-43)57-33-45(36)21-17-39-28-40(18-22-46-34-58-52(26-37(46)2)44-13-8-5-9-14-44)30-41(29-39)19-23-47-35-59-53(27-38(47)3)50-16-10-15-49-48-24-20-42(32-56)31-54(48)60-55(49)50;/h4-11,13,15,20,24-31,33-35H,17-19,21-23H2,1-3H3;/q-3;+3/i1D3,2D3,3D3,17D2,18D2,19D2,20D,21D2,22D2,23D2,31D;.

What are the key properties of 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2,4-dideuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)?

6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2,4-dideuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) has a molecular weight of 991.33 g/mol, XLogP of 12.32, 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[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2,4-dideuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is sourced from PubChem (CID 170931019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).