6-[5-[1-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-2-methylpropan-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-deuterio-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)

C69H63IrN4O — CID 171404743

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

6-[5-[1-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-2-methylpropan-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-deuterio-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (PubChem CID 171404743) has the molecular formula C69H63IrN4O and a molecular weight of 1159.53 g/mol. Its IUPAC name is 6-[5-[1-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-2-methylpropan-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-deuterio-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+).

Molecular Properties

• Compound Name: 6-[5-[1-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-2-methylpropan-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-deuterio-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• PubChem CID: 171404743
• Molecular Formula: C69H63IrN4O
• Molecular Weight: 1159.53 g/mol
• Exact Mass: 1159.48
• IUPAC Name: 6-[5-[1-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-2-methylpropan-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-deuterio-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• SMILES: [2H]c1cc2c(oc3c(-c4cc(C([2H])([2H])C(C)(C)C)c(C(C)(C)Cc5cc(CC(C)(C)c6ccc(-c7[c-]cccc7)nc6)cc(CC(C)(C)c6ccc(-c7[c-]cccc7)nc6)c5)cn4)[c-]ccc32)c(-c2ccccc2)c1C#N.[Ir+3]
• InChI: InChI=1S/C69H63N4O.Ir/c1-66(2,3)41-53-37-62(58-27-19-26-56-57-31-28-52(42-70)63(65(57)74-64(56)58)51-24-17-12-18-25-51)73-45-59(53)69(8,9)40-48-35-46(38-67(4,5)54-29-32-60(71-43-54)49-20-13-10-14-21-49)34-47(36-48)39-68(6,7)55-30-33-61(72-44-55)50-22-15-11-16-23-50;/h10-20,22,24-26,28-37,43-45H,38-41H2,1-9H3;/q-3;+3/i28D,41D2
• InChIKey: JDEQQWJLZPDKRQ-DKYCUIDISA-N
• XLogP: 16.86
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1159.53
LogP ≤ 5	16.86
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-[1-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-2-methylpropan-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-deuterio-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)?

The IUPAC name of 6-[5-[1-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-2-methylpropan-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-deuterio-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (CID 171404743) is 6-[5-[1-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-2-methylpropan-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-deuterio-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+).

What is the SMILES notation for 6-[5-[1-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-2-methylpropan-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-deuterio-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)?

The canonical SMILES for 6-[5-[1-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-2-methylpropan-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-deuterio-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is [2H]c1cc2c(oc3c(-c4cc(C([2H])([2H])C(C)(C)C)c(C(C)(C)Cc5cc(CC(C)(C)c6ccc(-c7[c-]cccc7)nc6)cc(CC(C)(C)c6ccc(-c7[c-]cccc7)nc6)c5)cn4)[c-]ccc32)c(-c2ccccc2)c1C#N.[Ir+3].

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

The InChIKey is JDEQQWJLZPDKRQ-DKYCUIDISA-N. The full InChI is InChI=1S/C69H63N4O.Ir/c1-66(2,3)41-53-37-62(58-27-19-26-56-57-31-28-52(42-70)63(65(57)74-64(56)58)51-24-17-12-18-25-51)73-45-59(53)69(8,9)40-48-35-46(38-67(4,5)54-29-32-60(71-43-54)49-20-13-10-14-21-49)34-47(36-48)39-68(6,7)55-30-33-61(72-44-55)50-22-15-11-16-23-50;/h10-20,22,24-26,28-37,43-45H,38-41H2,1-9H3;/q-3;+3/i28D,41D2;.

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

6-[5-[1-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-2-methylpropan-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-deuterio-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) has a molecular weight of 1159.53 g/mol, XLogP of 16.86, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[1-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-2-methylpropan-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-deuterio-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is sourced from PubChem (CID 171404743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).