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

C62H53IrN4O — CID 170931270

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

6-[5-[2-[3,5-bis[2-(4-cyclopentyl-6-phenyl-3-pyridinyl)-1,1,2,2-tetradeuterioethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (PubChem CID 170931270) has the molecular formula C62H53IrN4O and a molecular weight of 1074.42 g/mol. Its IUPAC name is 6-[5-[2-[3,5-bis[2-(4-cyclopentyl-6-phenyl-3-pyridinyl)-1,1,2,2-tetradeuterioethyl]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[2-(4-cyclopentyl-6-phenyl-3-pyridinyl)-1,1,2,2-tetradeuterioethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• PubChem CID: 170931270
• Molecular Formula: C62H53IrN4O
• Molecular Weight: 1074.42 g/mol
• Exact Mass: 1074.46
• IUPAC Name: 6-[5-[2-[3,5-bis[2-(4-cyclopentyl-6-phenyl-3-pyridinyl)-1,1,2,2-tetradeuterioethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• SMILES: [2H]C([2H])(c1ccc(-c2[c-]ccc3c2oc2cc(C#N)ccc23)nc1)C([2H])([2H])c1cc(C([2H])([2H])C([2H])([2H])c2cnc(-c3[c-]cccc3)cc2C2CCCC2)cc(C([2H])([2H])C([2H])([2H])c2cnc(-c3[c-]cccc3)cc2C2CCCC2)c1.[Ir+3]
• InChI: InChI=1S/C62H53N4O.Ir/c63-38-46-26-30-53-54-20-11-21-55(62(54)67-61(53)35-46)58-31-27-42(39-64-58)22-23-43-32-44(24-28-51-40-65-59(49-16-3-1-4-17-49)36-56(51)47-12-7-8-13-47)34-45(33-43)25-29-52-41-66-60(50-18-5-2-6-19-50)37-57(52)48-14-9-10-15-48;/h1-6,11,16,18,20,26-27,30-37,39-41,47-48H,7-10,12-15,22-25,28-29H2;/q-3;+3/i22D2,23D2,24D2,25D2,28D2,29D2
• InChIKey: RNCPKSNZZWNDQS-JJDUOXOFSA-N
• XLogP: 14.71
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1074.42
LogP ≤ 5	14.71
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[2-(4-cyclopentyl-6-phenyl-3-pyridinyl)-1,1,2,2-tetradeuterioethyl]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[2-(4-cyclopentyl-6-phenyl-3-pyridinyl)-1,1,2,2-tetradeuterioethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (CID 170931270) is 6-[5-[2-[3,5-bis[2-(4-cyclopentyl-6-phenyl-3-pyridinyl)-1,1,2,2-tetradeuterioethyl]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[2-(4-cyclopentyl-6-phenyl-3-pyridinyl)-1,1,2,2-tetradeuterioethyl]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[2-(4-cyclopentyl-6-phenyl-3-pyridinyl)-1,1,2,2-tetradeuterioethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is [2H]C([2H])(c1ccc(-c2[c-]ccc3c2oc2cc(C#N)ccc23)nc1)C([2H])([2H])c1cc(C([2H])([2H])C([2H])([2H])c2cnc(-c3[c-]cccc3)cc2C2CCCC2)cc(C([2H])([2H])C([2H])([2H])c2cnc(-c3[c-]cccc3)cc2C2CCCC2)c1.[Ir+3].

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

The InChIKey is RNCPKSNZZWNDQS-JJDUOXOFSA-N. The full InChI is InChI=1S/C62H53N4O.Ir/c63-38-46-26-30-53-54-20-11-21-55(62(54)67-61(53)35-46)58-31-27-42(39-64-58)22-23-43-32-44(24-28-51-40-65-59(49-16-3-1-4-17-49)36-56(51)47-12-7-8-13-47)34-45(33-43)25-29-52-41-66-60(50-18-5-2-6-19-50)37-57(52)48-14-9-10-15-48;/h1-6,11,16,18,20,26-27,30-37,39-41,47-48H,7-10,12-15,22-25,28-29H2;/q-3;+3/i22D2,23D2,24D2,25D2,28D2,29D2;.

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

6-[5-[2-[3,5-bis[2-(4-cyclopentyl-6-phenyl-3-pyridinyl)-1,1,2,2-tetradeuterioethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) has a molecular weight of 1074.42 g/mol, XLogP of 14.71, 14 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[2-(4-cyclopentyl-6-phenyl-3-pyridinyl)-1,1,2,2-tetradeuterioethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is sourced from PubChem (CID 170931270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).