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

C61H55IrN4O — CID 170931170

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

6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (PubChem CID 170931170) has the molecular formula C61H55IrN4O and a molecular weight of 1064.43 g/mol. Its IUPAC name is 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-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-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• PubChem CID: 170931170
• Molecular Formula: C61H55IrN4O
• Molecular Weight: 1064.43 g/mol
• Exact Mass: 1064.48
• IUPAC Name: 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-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(C)C)cc(C([2H])([2H])C([2H])([2H])c2cnc(-c3[c-]ccc4c3oc3cc(C#N)ccc34)cc2C(C)C)c1)C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C(C)C.[Ir+3]
• InChI: InChI=1S/C61H55N4O.Ir/c1-39(2)54-32-57(46-14-9-7-10-15-46)63-36-48(54)24-20-42-28-43(21-25-49-37-64-58(33-55(49)40(3)4)47-16-11-8-12-17-47)30-44(29-42)22-26-50-38-65-59(34-56(50)41(5)6)53-19-13-18-52-51-27-23-45(35-62)31-60(51)66-61(52)53;/h7-14,16,18,23,27-34,36-41H,20-22,24-26H2,1-6H3;/q-3;+3/i20D2,21D2,22D2,24D2,25D2,26D2
• InChIKey: LIWAWNPJKQFJEK-FQNWYKGTSA-N
• XLogP: 14.77
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.43
LogP ≤ 5	14.77
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-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-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-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (CID 170931170) is 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-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-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-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-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-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(C)C)cc(C([2H])([2H])C([2H])([2H])c2cnc(-c3[c-]ccc4c3oc3cc(C#N)ccc34)cc2C(C)C)c1)C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C(C)C.[Ir+3].

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

The InChIKey is LIWAWNPJKQFJEK-FQNWYKGTSA-N. The full InChI is InChI=1S/C61H55N4O.Ir/c1-39(2)54-32-57(46-14-9-7-10-15-46)63-36-48(54)24-20-42-28-43(21-25-49-37-64-58(33-55(49)40(3)4)47-16-11-8-12-17-47)30-44(29-42)22-26-50-38-65-59(34-56(50)41(5)6)53-19-13-18-52-51-27-23-45(35-62)31-60(51)66-61(52)53;/h7-14,16,18,23,27-34,36-41H,20-22,24-26H2,1-6H3;/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-(6-phenyl-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)?

6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) has a molecular weight of 1064.43 g/mol, XLogP of 14.77, 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[1,1,2,2-tetradeuterio-2-(6-phenyl-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is sourced from PubChem (CID 170931170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).