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]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)

C68H57IrN4O — CID 170931180

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]-4-phenyl-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]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (PubChem CID 170931180) has the molecular formula C68H57IrN4O and a molecular weight of 1150.52 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]-4-phenyl-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]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• PubChem CID: 170931180
• Molecular Formula: C68H57IrN4O
• Molecular Weight: 1150.52 g/mol
• Exact Mass: 1150.49
• 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]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• SMILES: [2H]C([2H])(c1ccc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(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/C68H57N4O.Ir/c69-42-55-34-35-59-58-25-14-26-60(67(58)73-68(59)66(55)54-23-8-3-9-24-54)63-36-31-46(43-70-63)27-28-47-37-48(29-32-56-44-71-64(52-19-4-1-5-20-52)40-61(56)50-15-10-11-16-50)39-49(38-47)30-33-57-45-72-65(53-21-6-2-7-22-53)41-62(57)51-17-12-13-18-51;/h1-9,14,19,21,23-25,31,34-41,43-45,50-51H,10-13,15-18,27-30,32-33H2;/q-3;+3/i27D2,28D2,29D2,30D2,32D2,33D2
• InChIKey: QPJOQMXQHGEVES-QASJFMPCSA-N
• XLogP: 16.38
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1150.52
LogP ≤ 5	16.38
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]-4-phenyl-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]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (CID 170931180) 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]-4-phenyl-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]-4-phenyl-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]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is [2H]C([2H])(c1ccc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(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]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)?

The InChIKey is QPJOQMXQHGEVES-QASJFMPCSA-N. The full InChI is InChI=1S/C68H57N4O.Ir/c69-42-55-34-35-59-58-25-14-26-60(67(58)73-68(59)66(55)54-23-8-3-9-24-54)63-36-31-46(43-70-63)27-28-47-37-48(29-32-56-44-71-64(52-19-4-1-5-20-52)40-61(56)50-15-10-11-16-50)39-49(38-47)30-33-57-45-72-65(53-21-6-2-7-22-53)41-62(57)51-17-12-13-18-51;/h1-9,14,19,21,23-25,31,34-41,43-45,50-51H,10-13,15-18,27-30,32-33H2;/q-3;+3/i27D2,28D2,29D2,30D2,32D2,33D2;.

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]-4-phenyl-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]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) has a molecular weight of 1150.52 g/mol, XLogP of 16.38, 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[2-(4-cyclopentyl-6-phenyl-3-pyridinyl)-1,1,2,2-tetradeuterioethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is sourced from PubChem (CID 170931180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).