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

C58H41IrN4O — CID 170930916

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-phenyl-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-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (PubChem CID 170930916) has the molecular formula C58H41IrN4O and a molecular weight of 1014.28 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-phenyl-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-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• PubChem CID: 170930916
• Molecular Formula: C58H41IrN4O
• Molecular Weight: 1014.28 g/mol
• Exact Mass: 1014.37
• 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-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• SMILES: [2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C([2H])([2H])c1cc(C([2H])([2H])C([2H])([2H])c2ccc(-c3[c-]cccc3)nc2)cc(C([2H])([2H])C([2H])([2H])c2ccc(-c3[c-]ccc4c3oc3c(-c5ccccc5)c(C#N)ccc34)nc2)c1.[Ir+3]
• InChI: InChI=1S/C58H41N4O.Ir/c59-36-49-28-29-51-50-17-10-18-52(57(50)63-58(51)56(49)48-15-8-3-9-16-48)55-32-27-42(39-62-55)21-24-45-34-43(22-19-40-25-30-53(60-37-40)46-11-4-1-5-12-46)33-44(35-45)23-20-41-26-31-54(61-38-41)47-13-6-2-7-14-47;/h1-11,13,15-17,25-35,37-39H,19-24H2;/q-3;+3/i19D2,20D2,21D2,22D2,23D2,24D2
• InChIKey: SDIDLHFCAHBXPA-LSHKGVOVSA-N
• XLogP: 13.06
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.28
LogP ≤ 5	13.06
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-phenyl-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-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (CID 170930916) 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-phenyl-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-phenyl-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-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is [2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C([2H])([2H])c1cc(C([2H])([2H])C([2H])([2H])c2ccc(-c3[c-]cccc3)nc2)cc(C([2H])([2H])C([2H])([2H])c2ccc(-c3[c-]ccc4c3oc3c(-c5ccccc5)c(C#N)ccc34)nc2)c1.[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-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)?

The InChIKey is SDIDLHFCAHBXPA-LSHKGVOVSA-N. The full InChI is InChI=1S/C58H41N4O.Ir/c59-36-49-28-29-51-50-17-10-18-52(57(50)63-58(51)56(49)48-15-8-3-9-16-48)55-32-27-42(39-62-55)21-24-45-34-43(22-19-40-25-30-53(60-37-40)46-11-4-1-5-12-46)33-44(35-45)23-20-41-26-31-54(61-38-41)47-13-6-2-7-14-47;/h1-11,13,15-17,25-35,37-39H,19-24H2;/q-3;+3/i19D2,20D2,21D2,22D2,23D2,24D2;.

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-phenyl-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-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) has a molecular weight of 1014.28 g/mol, XLogP of 13.06, 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-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is sourced from PubChem (CID 170930916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).