2-(3H-dibenzofuran-3-id-4-yl)-1-(4-phenylphenyl)benzimidazole;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane

C46H37IrN3OSi-2 — CID 156659104

About 2-(3H-dibenzofuran-3-id-4-yl)-1-(4-phenylphenyl)benzimidazole;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane

2-(3H-dibenzofuran-3-id-4-yl)-1-(4-phenylphenyl)benzimidazole;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane (PubChem CID 156659104) has the molecular formula C46H37IrN3OSi-2 and a molecular weight of 868.13 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-1-(4-phenylphenyl)benzimidazole;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-1-(4-phenylphenyl)benzimidazole;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
• PubChem CID: 156659104
• Molecular Formula: C46H37IrN3OSi-2
• Molecular Weight: 868.13 g/mol
• Exact Mass: 868.23
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-1-(4-phenylphenyl)benzimidazole;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
• SMILES: Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C31H19N2O.C15H18NSi.Ir/c1-2-9-21(10-3-1)22-17-19-23(20-18-22)33-28-15-6-5-14-27(28)32-31(33)26-13-8-12-25-24-11-4-7-16-29(24)34-30(25)26;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h1-12,14-20H;5-8,10-11H,1-4H3;/q2*-1
• InChIKey: YMDUWLGXGIACKN-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.13
LogP ≤ 5	11.46
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-(3H-dibenzofuran-3-id-4-yl)-1-(4-phenylphenyl)benzimidazole;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-(4-phenylphenyl)benzimidazole;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane (CID 156659104) is 2-(3H-dibenzofuran-3-id-4-yl)-1-(4-phenylphenyl)benzimidazole;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-1-(4-phenylphenyl)benzimidazole;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-1-(4-phenylphenyl)benzimidazole;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane is Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-1-(4-phenylphenyl)benzimidazole;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

The InChIKey is YMDUWLGXGIACKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N2O.C15H18NSi.Ir/c1-2-9-21(10-3-1)22-17-19-23(20-18-22)33-28-15-6-5-14-27(28)32-31(33)26-13-8-12-25-24-11-4-7-16-29(24)34-30(25)26;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h1-12,14-20H;5-8,10-11H,1-4H3;/q2*-1;.

What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-1-(4-phenylphenyl)benzimidazole;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

2-(3H-dibenzofuran-3-id-4-yl)-1-(4-phenylphenyl)benzimidazole;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane has a molecular weight of 868.13 g/mol, XLogP of 11.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-4-yl)-1-(4-phenylphenyl)benzimidazole;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 156659104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).