2-(3H-dibenzofuran-3-id-4-yl)-1-(2,5-diphenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

C59H47IrN3OSi-2 — CID 171435734

About 2-(3H-dibenzofuran-3-id-4-yl)-1-(2,5-diphenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

2-(3H-dibenzofuran-3-id-4-yl)-1-(2,5-diphenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 171435734) has the molecular formula C59H47IrN3OSi-2 and a molecular weight of 1036.36 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-1-(2,5-diphenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-1-(2,5-diphenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 171435734
• Molecular Formula: C59H47IrN3OSi-2
• Molecular Weight: 1036.36 g/mol
• Exact Mass: 1036.33
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-1-(2,5-diphenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• SMILES: [2H]C([2H])(Cc1ccccc1)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1cc(-c2ccccc2)ccc1-c1ccccc1
• InChI: InChI=1S/C37H23N2O.C22H24NSi.Ir/c1-3-12-25(13-4-1)27-22-23-28(26-14-5-2-6-15-26)34(24-27)39-33-20-9-8-19-32(33)38-37(39)31-18-11-17-30-29-16-7-10-21-35(29)40-36(30)31;1-24(2,3)22-17-23-21(19-12-8-5-9-13-19)16-20(22)15-14-18-10-6-4-7-11-18;/h1-17,19-24H;4-12,16-17H,14-15H2,1-3H3;/q2*-1;/i;15D2
• InChIKey: BFLXTXAVVHFJPC-WCWCYEOFSA-N
• XLogP: 14.60
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.36
LogP ≤ 5	14.60
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-(2,5-diphenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-(2,5-diphenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (CID 171435734) is 2-(3H-dibenzofuran-3-id-4-yl)-1-(2,5-diphenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-1-(2,5-diphenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-1-(2,5-diphenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is [2H]C([2H])(Cc1ccccc1)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1cc(-c2ccccc2)ccc1-c1ccccc1.

What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-1-(2,5-diphenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The InChIKey is BFLXTXAVVHFJPC-WCWCYEOFSA-N. The full InChI is InChI=1S/C37H23N2O.C22H24NSi.Ir/c1-3-12-25(13-4-1)27-22-23-28(26-14-5-2-6-15-26)34(24-27)39-33-20-9-8-19-32(33)38-37(39)31-18-11-17-30-29-16-7-10-21-35(29)40-36(30)31;1-24(2,3)22-17-23-21(19-12-8-5-9-13-19)16-20(22)15-14-18-10-6-4-7-11-18;/h1-17,19-24H;4-12,16-17H,14-15H2,1-3H3;/q2*-1;/i;15D2;.

What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-1-(2,5-diphenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

2-(3H-dibenzofuran-3-id-4-yl)-1-(2,5-diphenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 1036.36 g/mol, XLogP of 14.60, 9 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-(2,5-diphenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 171435734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).