6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;1-[2,6-di(propan-2-yl)phenyl]-2-(phenoxy)benzimidazole;iridium

C56H52IrN4O2-2 — CID 176754328

About 6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;1-[2,6-di(propan-2-yl)phenyl]-2-(phenoxy)benzimidazole;iridium

6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;1-[2,6-di(propan-2-yl)phenyl]-2-(phenoxy)benzimidazole;iridium (PubChem CID 176754328) has the molecular formula C56H52IrN4O2-2 and a molecular weight of 1014.33 g/mol. Its IUPAC name is 6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;1-[2,6-di(propan-2-yl)phenyl]-2-(phenoxy)benzimidazole;iridium.

Molecular Properties

• Compound Name: 6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;1-[2,6-di(propan-2-yl)phenyl]-2-(phenoxy)benzimidazole;iridium
• PubChem CID: 176754328
• Molecular Formula: C56H52IrN4O2-2
• Molecular Weight: 1014.33 g/mol
• Exact Mass: 1014.43
• IUPAC Name: 6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;1-[2,6-di(propan-2-yl)phenyl]-2-(phenoxy)benzimidazole;iridium
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(Oc2[c-]cccc2)nc2ccccc21.[2H]c1cc(C([2H])([2H])C(C)(C)C)cc(C([2H])([2H])[2H])c1-c1cc(-c2[c-]ccc3c2oc2cc(C#N)ccc23)ncc1C([2H])([2H])[2H].[Ir]
• InChI: InChI=1S/C31H27N2O.C25H25N2O.Ir/c1-19-13-21(16-31(3,4)5)9-11-23(19)27-15-28(33-18-20(27)2)26-8-6-7-25-24-12-10-22(17-32)14-29(24)34-30(25)26;1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)28-19-11-6-5-7-12-19;/h6-7,9-15,18H,16H2,1-5H3;5-11,13-18H,1-4H3;/q2*-1;/i1D3,2D3,11D,16D2
• InChIKey: MQISCZKOBVJETP-IAWGYQFOSA-N
• XLogP: 15.05
• TPSA: 76.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.33
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;1-[2,6-di(propan-2-yl)phenyl]-2-(phenoxy)benzimidazole;iridium?

The IUPAC name of 6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;1-[2,6-di(propan-2-yl)phenyl]-2-(phenoxy)benzimidazole;iridium (CID 176754328) is 6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;1-[2,6-di(propan-2-yl)phenyl]-2-(phenoxy)benzimidazole;iridium.

What is the SMILES notation for 6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;1-[2,6-di(propan-2-yl)phenyl]-2-(phenoxy)benzimidazole;iridium?

The canonical SMILES for 6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;1-[2,6-di(propan-2-yl)phenyl]-2-(phenoxy)benzimidazole;iridium is CC(C)c1cccc(C(C)C)c1-n1c(Oc2[c-]cccc2)nc2ccccc21.[2H]c1cc(C([2H])([2H])C(C)(C)C)cc(C([2H])([2H])[2H])c1-c1cc(-c2[c-]ccc3c2oc2cc(C#N)ccc23)ncc1C([2H])([2H])[2H].[Ir].

What is the InChIKey of 6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;1-[2,6-di(propan-2-yl)phenyl]-2-(phenoxy)benzimidazole;iridium?

The InChIKey is MQISCZKOBVJETP-IAWGYQFOSA-N. The full InChI is InChI=1S/C31H27N2O.C25H25N2O.Ir/c1-19-13-21(16-31(3,4)5)9-11-23(19)27-15-28(33-18-20(27)2)26-8-6-7-25-24-12-10-22(17-32)14-29(24)34-30(25)26;1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)28-19-11-6-5-7-12-19;/h6-7,9-15,18H,16H2,1-5H3;5-11,13-18H,1-4H3;/q2*-1;/i1D3,2D3,11D,16D2;;.

What are the key properties of 6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;1-[2,6-di(propan-2-yl)phenyl]-2-(phenoxy)benzimidazole;iridium?

6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;1-[2,6-di(propan-2-yl)phenyl]-2-(phenoxy)benzimidazole;iridium has a molecular weight of 1014.33 g/mol, XLogP of 15.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;1-[2,6-di(propan-2-yl)phenyl]-2-(phenoxy)benzimidazole;iridium is sourced from PubChem (CID 176754328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).