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

C59H43IrN4O — CID 170930819

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

6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2-deuterio-4-(4-methylphenyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (PubChem CID 170930819) has the molecular formula C59H43IrN4O and a molecular weight of 1029.32 g/mol. Its IUPAC name is 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2-deuterio-4-(4-methylphenyl)-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-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2-deuterio-4-(4-methylphenyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• PubChem CID: 170930819
• Molecular Formula: C59H43IrN4O
• Molecular Weight: 1029.32 g/mol
• Exact Mass: 1029.39
• IUPAC Name: 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2-deuterio-4-(4-methylphenyl)-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])c6ccc(-c7[c-]cccc7)nc6)cc(C([2H])([2H])C([2H])([2H])c6ccc(-c7[c-]cccc7)nc6)c5)cn4)[c-]ccc32)c(-c2ccc(C)cc2)c1C#N.[Ir+3]
• InChI: InChI=1S/C59H43N4O.Ir/c1-40-15-26-49(27-16-40)57-50(36-60)28-29-52-51-13-8-14-53(58(51)64-59(52)57)56-32-25-43(39-63-56)19-22-46-34-44(20-17-41-23-30-54(61-37-41)47-9-4-2-5-10-47)33-45(35-46)21-18-42-24-31-55(62-38-42)48-11-6-3-7-12-48;/h2-9,11,13,15-16,23-35,37-39H,17-22H2,1H3;/q-3;+3/i17D2,18D2,19D2,20D2,21D2,22D2,28D
• InChIKey: QPLVPQYNWJYZAE-PFJGOOMASA-N
• XLogP: 13.37
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.32
LogP ≤ 5	13.37
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-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2-deuterio-4-(4-methylphenyl)-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-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2-deuterio-4-(4-methylphenyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (CID 170930819) is 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2-deuterio-4-(4-methylphenyl)-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-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2-deuterio-4-(4-methylphenyl)-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-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2-deuterio-4-(4-methylphenyl)-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])c6ccc(-c7[c-]cccc7)nc6)cc(C([2H])([2H])C([2H])([2H])c6ccc(-c7[c-]cccc7)nc6)c5)cn4)[c-]ccc32)c(-c2ccc(C)cc2)c1C#N.[Ir+3].

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

The InChIKey is QPLVPQYNWJYZAE-PFJGOOMASA-N. The full InChI is InChI=1S/C59H43N4O.Ir/c1-40-15-26-49(27-16-40)57-50(36-60)28-29-52-51-13-8-14-53(58(51)64-59(52)57)56-32-25-43(39-63-56)19-22-46-34-44(20-17-41-23-30-54(61-37-41)47-9-4-2-5-10-47)33-45(35-46)21-18-42-24-31-55(62-38-42)48-11-6-3-7-12-48;/h2-9,11,13,15-16,23-35,37-39H,17-22H2,1H3;/q-3;+3/i17D2,18D2,19D2,20D2,21D2,22D2,28D;.

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

6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2-deuterio-4-(4-methylphenyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) has a molecular weight of 1029.32 g/mol, XLogP of 13.37, 13 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-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2-deuterio-4-(4-methylphenyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is sourced from PubChem (CID 170930819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).