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]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)

C52H37IrN4O — CID 170931194

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]-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]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (PubChem CID 170931194) has the molecular formula C52H37IrN4O and a molecular weight of 938.19 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]-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]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• PubChem CID: 170931194
• Molecular Formula: C52H37IrN4O
• Molecular Weight: 938.19 g/mol
• Exact Mass: 938.33
• 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]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• SMILES: [2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C([2H])([2H])c1cc(C([2H])([2H])C([2H])([2H])c2ccc(-c3[c-]cccc3)nc2)cc(C([2H])([2H])C([2H])([2H])c2ccc(-c3[c-]ccc4c3oc3cc(C#N)ccc34)nc2)c1.[Ir+3]
• InChI: InChI=1S/C52H37N4O.Ir/c53-32-42-20-24-45-46-12-7-13-47(52(46)57-51(45)31-42)50-27-23-38(35-56-50)16-19-41-29-39(17-14-36-21-25-48(54-33-36)43-8-3-1-4-9-43)28-40(30-41)18-15-37-22-26-49(55-34-37)44-10-5-2-6-11-44;/h1-8,10,12,20-31,33-35H,14-19H2;/q-3;+3/i14D2,15D2,16D2,17D2,18D2,19D2
• InChIKey: FWHKADRCBUNQAI-PPVBBKLOSA-N
• XLogP: 11.40
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.19
LogP ≤ 5	11.40
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]-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]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (CID 170931194) 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]-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]-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]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is [2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C([2H])([2H])c1cc(C([2H])([2H])C([2H])([2H])c2ccc(-c3[c-]cccc3)nc2)cc(C([2H])([2H])C([2H])([2H])c2ccc(-c3[c-]ccc4c3oc3cc(C#N)ccc34)nc2)c1.[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]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)?

The InChIKey is FWHKADRCBUNQAI-PPVBBKLOSA-N. The full InChI is InChI=1S/C52H37N4O.Ir/c53-32-42-20-24-45-46-12-7-13-47(52(46)57-51(45)31-42)50-27-23-38(35-56-50)16-19-41-29-39(17-14-36-21-25-48(54-33-36)43-8-3-1-4-9-43)28-40(30-41)18-15-37-22-26-49(55-34-37)44-10-5-2-6-11-44;/h1-8,10,12,20-31,33-35H,14-19H2;/q-3;+3/i14D2,15D2,16D2,17D2,18D2,19D2;.

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]-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]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) has a molecular weight of 938.19 g/mol, XLogP of 11.40, 12 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]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is sourced from PubChem (CID 170931194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).