2-(2H-dibenzofuran-2-id-3-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane

C40H33IrN3OSi-2 — CID 156660698

About 2-(2H-dibenzofuran-2-id-3-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane

2-(2H-dibenzofuran-2-id-3-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane (PubChem CID 156660698) has the molecular formula C40H33IrN3OSi-2 and a molecular weight of 795.05 g/mol. Its IUPAC name is 2-(2H-dibenzofuran-2-id-3-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 2-(2H-dibenzofuran-2-id-3-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
• PubChem CID: 156660698
• Molecular Formula: C40H33IrN3OSi-2
• Molecular Weight: 795.05 g/mol
• Exact Mass: 795.22
• IUPAC Name: 2-(2H-dibenzofuran-2-id-3-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[Ir].[c-]1cc2c(cc1-c1nc3ccccc3n1-c1ccccc1)oc1ccccc12
• InChI: InChI=1S/C25H15N2O.C15H18NSi.Ir/c1-2-8-18(9-3-1)27-22-12-6-5-11-21(22)26-25(27)17-14-15-20-19-10-4-7-13-23(19)28-24(20)16-17;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h1-13,15-16H;5-7,9-11H,1-4H3;/q2*-1;/i;1D3
• InChIKey: JKTOHTWZRMKJGB-ICMJTWPQSA-N
• XLogP: 9.79
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.05
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2H-dibenzofuran-2-id-3-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

The IUPAC name of 2-(2H-dibenzofuran-2-id-3-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane (CID 156660698) is 2-(2H-dibenzofuran-2-id-3-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane.

What is the SMILES notation for 2-(2H-dibenzofuran-2-id-3-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

The canonical SMILES for 2-(2H-dibenzofuran-2-id-3-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane is [2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[Ir].[c-]1cc2c(cc1-c1nc3ccccc3n1-c1ccccc1)oc1ccccc12.

What is the InChIKey of 2-(2H-dibenzofuran-2-id-3-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

The InChIKey is JKTOHTWZRMKJGB-ICMJTWPQSA-N. The full InChI is InChI=1S/C25H15N2O.C15H18NSi.Ir/c1-2-8-18(9-3-1)27-22-12-6-5-11-21(22)26-25(27)17-14-15-20-19-10-4-7-13-23(19)28-24(20)16-17;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h1-13,15-16H;5-7,9-11H,1-4H3;/q2*-1;/i;1D3;.

What are the key properties of 2-(2H-dibenzofuran-2-id-3-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

2-(2H-dibenzofuran-2-id-3-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane has a molecular weight of 795.05 g/mol, XLogP of 9.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2H-dibenzofuran-2-id-3-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane is sourced from PubChem (CID 156660698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).