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

C68H63IrN4O — CID 170930957

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

6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-deuterio-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (PubChem CID 170930957) has the molecular formula C68H63IrN4O and a molecular weight of 1163.61 g/mol. Its IUPAC name is 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-deuterio-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+).

Molecular Properties

• Compound Name: 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-deuterio-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• PubChem CID: 170930957
• Molecular Formula: C68H63IrN4O
• Molecular Weight: 1163.61 g/mol
• Exact Mass: 1163.58
• IUPAC Name: 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-deuterio-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• SMILES: [2H]c1cc2c(oc3c(-c4cc(C5([2H])CCCC5)c(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7[c-]cccc7)cc6C6([2H])CCCC6)cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7[c-]cccc7)cc6C6([2H])CCCC6)c5)cn4)[c-]ccc32)c(C([2H])([2H])[2H])c1C#N.[Ir+3]
• InChI: InChI=1S/C68H63N4O.Ir/c1-45-54(41-69)33-34-59-58-25-14-26-60(68(58)73-67(45)59)66-40-63(51-19-12-13-20-51)57(44-72-66)32-29-48-36-46(27-30-55-42-70-64(52-21-4-2-5-22-52)38-61(55)49-15-8-9-16-49)35-47(37-48)28-31-56-43-71-65(53-23-6-3-7-24-53)39-62(56)50-17-10-11-18-50;/h2-7,14,21,23,25,33-40,42-44,49-51H,8-13,15-20,27-32H2,1H3;/q-3;+3/i1D3,27D2,28D2,29D2,30D2,31D2,32D2,33D,49D,50D,51D
• InChIKey: NWHWDPUYBJYXLR-BOCKYLPRSA-N
• XLogP: 16.68
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1163.61
LogP ≤ 5	16.68
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-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-deuterio-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)?

The IUPAC name of 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-deuterio-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (CID 170930957) is 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-deuterio-4-(trideuteriomethyl)-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-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-deuterio-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)?

The canonical SMILES for 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-deuterio-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is [2H]c1cc2c(oc3c(-c4cc(C5([2H])CCCC5)c(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7[c-]cccc7)cc6C6([2H])CCCC6)cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7[c-]cccc7)cc6C6([2H])CCCC6)c5)cn4)[c-]ccc32)c(C([2H])([2H])[2H])c1C#N.[Ir+3].

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

The InChIKey is NWHWDPUYBJYXLR-BOCKYLPRSA-N. The full InChI is InChI=1S/C68H63N4O.Ir/c1-45-54(41-69)33-34-59-58-25-14-26-60(68(58)73-67(45)59)66-40-63(51-19-12-13-20-51)57(44-72-66)32-29-48-36-46(27-30-55-42-70-64(52-21-4-2-5-22-52)38-61(55)49-15-8-9-16-49)35-47(37-48)28-31-56-43-71-65(53-23-6-3-7-24-53)39-62(56)50-17-10-11-18-50;/h2-7,14,21,23,25,33-40,42-44,49-51H,8-13,15-20,27-32H2,1H3;/q-3;+3/i1D3,27D2,28D2,29D2,30D2,31D2,32D2,33D,49D,50D,51D;.

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

6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-deuterio-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) has a molecular weight of 1163.61 g/mol, XLogP of 16.68, 16 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-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-deuterio-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is sourced from PubChem (CID 170930957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).