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

C63H59IrN4O — CID 170931203

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

6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (PubChem CID 170931203) has the molecular formula C63H59IrN4O and a molecular weight of 1097.51 g/mol. Its IUPAC name is 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-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-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• PubChem CID: 170931203
• Molecular Formula: C63H59IrN4O
• Molecular Weight: 1097.51 g/mol
• Exact Mass: 1097.54
• IUPAC Name: 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• SMILES: [2H]c1cc2c(oc3c(-c4ccc(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7[c-]cccc7)cc6C([2H])(C)C)cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7[c-]cccc7)cc6C([2H])(C)C)c5)cn4)[c-]ccc32)c(C([2H])([2H])C(C)(C)C)c1C#N.[Ir+3]
• InChI: InChI=1S/C63H59N4O.Ir/c1-41(2)55-34-59(47-15-10-8-11-16-47)66-39-50(55)26-23-45-31-44(32-46(33-45)24-27-51-40-67-60(35-56(51)42(3)4)48-17-12-9-13-18-48)22-21-43-25-30-58(65-38-43)54-20-14-19-52-53-29-28-49(37-64)57(36-63(5,6)7)62(53)68-61(52)54;/h8-15,17,19,25,28-35,38-42H,21-24,26-27,36H2,1-7H3;/q-3;+3/i21D2,22D2,23D2,24D2,26D2,27D2,28D,36D2,41D,42D
• InChIKey: RPCDAUORDDVMHX-FXXIQQIHSA-N
• XLogP: 15.23
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1097.51
LogP ≤ 5	15.23
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-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-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-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (CID 170931203) is 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-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-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-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-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is [2H]c1cc2c(oc3c(-c4ccc(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7[c-]cccc7)cc6C([2H])(C)C)cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7[c-]cccc7)cc6C([2H])(C)C)c5)cn4)[c-]ccc32)c(C([2H])([2H])C(C)(C)C)c1C#N.[Ir+3].

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

The InChIKey is RPCDAUORDDVMHX-FXXIQQIHSA-N. The full InChI is InChI=1S/C63H59N4O.Ir/c1-41(2)55-34-59(47-15-10-8-11-16-47)66-39-50(55)26-23-45-31-44(32-46(33-45)24-27-51-40-67-60(35-56(51)42(3)4)48-17-12-9-13-18-48)22-21-43-25-30-58(65-38-43)54-20-14-19-52-53-29-28-49(37-64)57(36-63(5,6)7)62(53)68-61(52)54;/h8-15,17,19,25,28-35,38-42H,21-24,26-27,36H2,1-7H3;/q-3;+3/i21D2,22D2,23D2,24D2,26D2,27D2,28D,36D2,41D,42D;.

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

6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) has a molecular weight of 1097.51 g/mol, XLogP of 15.23, 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-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is sourced from PubChem (CID 170931203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).