1-benzyl-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

C45H43IrN3OSi-2 — CID 156658423

About 1-benzyl-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

1-benzyl-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 156658423) has the molecular formula C45H43IrN3OSi-2 and a molecular weight of 864.17 g/mol. Its IUPAC name is 1-benzyl-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 1-benzyl-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 156658423
• Molecular Formula: C45H43IrN3OSi-2
• Molecular Weight: 864.17 g/mol
• Exact Mass: 864.29
• IUPAC Name: 1-benzyl-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• SMILES: [2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)(C)C.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1Cc1ccccc1
• InChI: InChI=1S/C26H17N2O.C19H26NSi.Ir/c1-2-9-18(10-3-1)17-28-23-15-6-5-14-22(23)27-26(28)21-13-8-12-20-19-11-4-7-16-24(19)29-25(20)21;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h1-12,14-16H,17H2;7-10,12,14H,13H2,1-6H3;/q2*-1;/i;13D2
• InChIKey: BRMSWUYWWQUECY-WZRNLJISSA-N
• XLogP: 11.13
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.17
LogP ≤ 5	11.13
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 1-benzyl-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 1-benzyl-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (CID 156658423) is 1-benzyl-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

What is the SMILES notation for 1-benzyl-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The canonical SMILES for 1-benzyl-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is [2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)(C)C.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1Cc1ccccc1.

What is the InChIKey of 1-benzyl-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The InChIKey is BRMSWUYWWQUECY-WZRNLJISSA-N. The full InChI is InChI=1S/C26H17N2O.C19H26NSi.Ir/c1-2-9-18(10-3-1)17-28-23-15-6-5-14-22(23)27-26(28)21-13-8-12-20-19-11-4-7-16-24(19)29-25(20)21;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h1-12,14-16H,17H2;7-10,12,14H,13H2,1-6H3;/q2*-1;/i;13D2;.

What are the key properties of 1-benzyl-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

1-benzyl-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 864.17 g/mol, XLogP of 11.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 156658423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).