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]-4-(4-cyclohexylphenyl)-2-deuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)

C64H51IrN4O — CID 170931137

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]-4-(4-cyclohexylphenyl)-2-deuterio-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]-4-(4-cyclohexylphenyl)-2-deuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (PubChem CID 170931137) has the molecular formula C64H51IrN4O and a molecular weight of 1097.44 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]-4-(4-cyclohexylphenyl)-2-deuterio-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]-4-(4-cyclohexylphenyl)-2-deuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• PubChem CID: 170931137
• Molecular Formula: C64H51IrN4O
• Molecular Weight: 1097.44 g/mol
• Exact Mass: 1097.45
• 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]-4-(4-cyclohexylphenyl)-2-deuterio-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(C3CCCCC3)cc2)c1C#N.[Ir+3]
• InChI: InChI=1S/C64H51N4O.Ir/c65-40-55-32-33-57-56-17-10-18-58(63(56)69-64(57)62(55)54-30-28-51(29-31-54)50-11-4-1-5-12-50)61-36-27-46(43-68-61)21-24-49-38-47(22-19-44-25-34-59(66-41-44)52-13-6-2-7-14-52)37-48(39-49)23-20-45-26-35-60(67-42-45)53-15-8-3-9-16-53;/h2-3,6-10,13,15,17,25-39,41-43,50H,1,4-5,11-12,19-24H2;/q-3;+3/i19D2,20D2,21D2,22D2,23D2,24D2,32D
• InChIKey: UWJXAFIGWHBSHU-VTBUMUGLSA-N
• XLogP: 15.11
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1097.44
LogP ≤ 5	15.11
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]-4-(4-cyclohexylphenyl)-2-deuterio-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]-4-(4-cyclohexylphenyl)-2-deuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (CID 170931137) 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]-4-(4-cyclohexylphenyl)-2-deuterio-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]-4-(4-cyclohexylphenyl)-2-deuterio-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]-4-(4-cyclohexylphenyl)-2-deuterio-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(C3CCCCC3)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]-4-(4-cyclohexylphenyl)-2-deuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)?

The InChIKey is UWJXAFIGWHBSHU-VTBUMUGLSA-N. The full InChI is InChI=1S/C64H51N4O.Ir/c65-40-55-32-33-57-56-17-10-18-58(63(56)69-64(57)62(55)54-30-28-51(29-31-54)50-11-4-1-5-12-50)61-36-27-46(43-68-61)21-24-49-38-47(22-19-44-25-34-59(66-41-44)52-13-6-2-7-14-52)37-48(39-49)23-20-45-26-35-60(67-42-45)53-15-8-3-9-16-53;/h2-3,6-10,13,15,17,25-39,41-43,50H,1,4-5,11-12,19-24H2;/q-3;+3/i19D2,20D2,21D2,22D2,23D2,24D2,32D;.

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]-4-(4-cyclohexylphenyl)-2-deuterio-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]-4-(4-cyclohexylphenyl)-2-deuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) has a molecular weight of 1097.44 g/mol, XLogP of 15.11, 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[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-4-(4-cyclohexylphenyl)-2-deuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is sourced from PubChem (CID 170931137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).