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

C59H49IrN4O — CID 170931075

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

6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-cyclopentyl-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (PubChem CID 170931075) has the molecular formula C59H49IrN4O and a molecular weight of 1034.36 g/mol. Its IUPAC name is 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-cyclopentyl-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-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-cyclopentyl-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• PubChem CID: 170931075
• Molecular Formula: C59H49IrN4O
• Molecular Weight: 1034.36 g/mol
• Exact Mass: 1034.43
• IUPAC Name: 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-cyclopentyl-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• SMILES: [2H]C([2H])(c1cc(C([2H])([2H])C([2H])([2H])c2cnc(-c3[c-]cccc3)cc2C)cc(C([2H])([2H])C([2H])([2H])c2cnc(-c3[c-]ccc4c3oc3cc(C#N)ccc34)cc2C2CCCC2)c1)C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[Ir+3]
• InChI: InChI=1S/C59H49N4O.Ir/c1-39-28-55(46-14-5-3-6-15-46)61-36-48(39)24-20-41-30-42(21-25-49-37-62-56(29-40(49)2)47-16-7-4-8-17-47)32-43(31-41)22-26-50-38-63-57(34-54(50)45-12-9-10-13-45)53-19-11-18-52-51-27-23-44(35-60)33-58(51)64-59(52)53;/h3-8,11,14,16,18,23,27-34,36-38,45H,9-10,12-13,20-22,24-26H2,1-2H3;/q-3;+3/i20D2,21D2,22D2,24D2,25D2,26D2
• InChIKey: GSIZTAISZQHNCX-FQNWYKGTSA-N
• XLogP: 13.67
• 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	1034.36
LogP ≤ 5	13.67
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-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-cyclopentyl-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-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-cyclopentyl-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (CID 170931075) is 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-cyclopentyl-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-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-cyclopentyl-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-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-cyclopentyl-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is [2H]C([2H])(c1cc(C([2H])([2H])C([2H])([2H])c2cnc(-c3[c-]cccc3)cc2C)cc(C([2H])([2H])C([2H])([2H])c2cnc(-c3[c-]ccc4c3oc3cc(C#N)ccc34)cc2C2CCCC2)c1)C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[Ir+3].

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

The InChIKey is GSIZTAISZQHNCX-FQNWYKGTSA-N. The full InChI is InChI=1S/C59H49N4O.Ir/c1-39-28-55(46-14-5-3-6-15-46)61-36-48(39)24-20-41-30-42(21-25-49-37-62-56(29-40(49)2)47-16-7-4-8-17-47)32-43(31-41)22-26-50-38-63-57(34-54(50)45-12-9-10-13-45)53-19-11-18-52-51-27-23-44(35-60)33-58(51)64-59(52)53;/h3-8,11,14,16,18,23,27-34,36-38,45H,9-10,12-13,20-22,24-26H2,1-2H3;/q-3;+3/i20D2,21D2,22D2,24D2,25D2,26D2;.

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

6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-cyclopentyl-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) has a molecular weight of 1034.36 g/mol, XLogP of 13.67, 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-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-cyclopentyl-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is sourced from PubChem (CID 170931075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).