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

C58H45IrN4O — CID 170930693

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

6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-(1,2,3,6-tetrahydroinden-6-id-5-yl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2,4-dideuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (PubChem CID 170930693) has the molecular formula C58H45IrN4O and a molecular weight of 1020.33 g/mol. Its IUPAC name is 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-(1,2,3,6-tetrahydroinden-6-id-5-yl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2,4-dideuterio-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-(1,2,3,6-tetrahydroinden-6-id-5-yl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2,4-dideuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• PubChem CID: 170930693
• Molecular Formula: C58H45IrN4O
• Molecular Weight: 1020.33 g/mol
• Exact Mass: 1020.41
• IUPAC Name: 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-(1,2,3,6-tetrahydroinden-6-id-5-yl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2,4-dideuterio-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-]cc8c(c7)CCC8)nc6)cc(C([2H])([2H])C([2H])([2H])c6ccc(-c7[c-]cc8c(c7)CCC8)nc6)c5)cn4)[c-]ccc32)c([2H])c1C#N.[Ir+3]
• InChI: InChI=1S/C58H45N4O.Ir/c59-34-44-16-24-51-52-8-3-9-53(58(52)63-57(51)31-44)56-27-19-40(37-62-56)12-15-43-29-41(13-10-38-17-25-54(60-35-38)49-22-20-45-4-1-6-47(45)32-49)28-42(30-43)14-11-39-18-26-55(61-36-39)50-23-21-46-5-2-7-48(46)33-50;/h3,8,16-21,24-33,35-37H,1-2,4-7,10-15H2;/q-3;+3/i10D2,11D2,12D2,13D2,14D2,15D2,16D,31D
• InChIKey: GTZXGOVYQNSREW-SEMFZSOXSA-N
• XLogP: 12.37
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1020.33
LogP ≤ 5	12.37
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-(1,2,3,6-tetrahydroinden-6-id-5-yl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2,4-dideuterio-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-(1,2,3,6-tetrahydroinden-6-id-5-yl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2,4-dideuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (CID 170930693) is 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-(1,2,3,6-tetrahydroinden-6-id-5-yl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2,4-dideuterio-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-(1,2,3,6-tetrahydroinden-6-id-5-yl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2,4-dideuterio-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-(1,2,3,6-tetrahydroinden-6-id-5-yl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2,4-dideuterio-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-]cc8c(c7)CCC8)nc6)cc(C([2H])([2H])C([2H])([2H])c6ccc(-c7[c-]cc8c(c7)CCC8)nc6)c5)cn4)[c-]ccc32)c([2H])c1C#N.[Ir+3].

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

The InChIKey is GTZXGOVYQNSREW-SEMFZSOXSA-N. The full InChI is InChI=1S/C58H45N4O.Ir/c59-34-44-16-24-51-52-8-3-9-53(58(52)63-57(51)31-44)56-27-19-40(37-62-56)12-15-43-29-41(13-10-38-17-25-54(60-35-38)49-22-20-45-4-1-6-47(45)32-49)28-42(30-43)14-11-39-18-26-55(61-36-39)50-23-21-46-5-2-7-48(46)33-50;/h3,8,16-21,24-33,35-37H,1-2,4-7,10-15H2;/q-3;+3/i10D2,11D2,12D2,13D2,14D2,15D2,16D,31D;.

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

6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-(1,2,3,6-tetrahydroinden-6-id-5-yl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2,4-dideuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) has a molecular weight of 1020.33 g/mol, XLogP of 12.37, 12 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-(1,2,3,6-tetrahydroinden-6-id-5-yl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-2,4-dideuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is sourced from PubChem (CID 170930693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).