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-deuterio-2-(1-deuteriocyclopentyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)

C57H45IrN4O — CID 170930686

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-deuterio-2-(1-deuteriocyclopentyl)-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-deuterio-2-(1-deuteriocyclopentyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (PubChem CID 170930686) has the molecular formula C57H45IrN4O and a molecular weight of 1008.32 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-deuterio-2-(1-deuteriocyclopentyl)-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-deuterio-2-(1-deuteriocyclopentyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• PubChem CID: 170930686
• Molecular Formula: C57H45IrN4O
• Molecular Weight: 1008.32 g/mol
• Exact Mass: 1008.41
• 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-deuterio-2-(1-deuteriocyclopentyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• SMILES: [2H]c1c(C#N)c(C2([2H])CCCC2)cc2c1oc1c(-c3ccc(C([2H])([2H])C([2H])([2H])c4cc(C([2H])([2H])C([2H])([2H])c5ccc(-c6[c-]cccc6)nc5)cc(C([2H])([2H])C([2H])([2H])c5ccc(-c6[c-]cccc6)nc5)c4)cn3)[c-]ccc12.[Ir+3]
• InChI: InChI=1S/C57H45N4O.Ir/c58-35-48-33-56-52(34-51(48)45-10-7-8-11-45)49-16-9-17-50(57(49)62-56)55-29-26-41(38-61-55)20-23-44-31-42(21-18-39-24-27-53(59-36-39)46-12-3-1-4-13-46)30-43(32-44)22-19-40-25-28-54(60-37-40)47-14-5-2-6-15-47;/h1-6,9,12,14,16,24-34,36-38,45H,7-8,10-11,18-23H2;/q-3;+3/i18D2,19D2,20D2,21D2,22D2,23D2,33D,45D
• InChIKey: OYMQXJKWBLOTMX-IDCAKRAUSA-N
• XLogP: 13.05
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.32
LogP ≤ 5	13.05
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-deuterio-2-(1-deuteriocyclopentyl)-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-deuterio-2-(1-deuteriocyclopentyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (CID 170930686) 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-deuterio-2-(1-deuteriocyclopentyl)-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-deuterio-2-(1-deuteriocyclopentyl)-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-deuterio-2-(1-deuteriocyclopentyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is [2H]c1c(C#N)c(C2([2H])CCCC2)cc2c1oc1c(-c3ccc(C([2H])([2H])C([2H])([2H])c4cc(C([2H])([2H])C([2H])([2H])c5ccc(-c6[c-]cccc6)nc5)cc(C([2H])([2H])C([2H])([2H])c5ccc(-c6[c-]cccc6)nc5)c4)cn3)[c-]ccc12.[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-deuterio-2-(1-deuteriocyclopentyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)?

The InChIKey is OYMQXJKWBLOTMX-IDCAKRAUSA-N. The full InChI is InChI=1S/C57H45N4O.Ir/c58-35-48-33-56-52(34-51(48)45-10-7-8-11-45)49-16-9-17-50(57(49)62-56)55-29-26-41(38-61-55)20-23-44-31-42(21-18-39-24-27-53(59-36-39)46-12-3-1-4-13-46)30-43(32-44)22-19-40-25-28-54(60-37-40)47-14-5-2-6-15-47;/h1-6,9,12,14,16,24-34,36-38,45H,7-8,10-11,18-23H2;/q-3;+3/i18D2,19D2,20D2,21D2,22D2,23D2,33D,45D;.

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-deuterio-2-(1-deuteriocyclopentyl)-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-deuterio-2-(1-deuteriocyclopentyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) has a molecular weight of 1008.32 g/mol, XLogP of 13.05, 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-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-4-deuterio-2-(1-deuteriocyclopentyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is sourced from PubChem (CID 170930686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).