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

C49H43IrN3OSi-2 — CID 156657174

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

1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane (PubChem CID 156657174) has the molecular formula C49H43IrN3OSi-2 and a molecular weight of 910.21 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane
• PubChem CID: 156657174
• Molecular Formula: C49H43IrN3OSi-2
• Molecular Weight: 910.21 g/mol
• Exact Mass: 910.28
• IUPAC Name: 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane
• SMILES: CC(C)(C)c1ccc(-n2c(-c3[c-]ccc4c3oc3ccccc34)nc3ccccc32)cc1.C[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1-c1ccccc1.[Ir]
• InChI: InChI=1S/C29H23N2O.C20H20NSi.Ir/c1-29(2,3)19-15-17-20(18-16-19)31-25-13-6-5-12-24(25)30-28(31)23-11-8-10-22-21-9-4-7-14-26(21)32-27(22)23;1-22(2,3)20-15-21-19(17-12-8-5-9-13-17)14-18(20)16-10-6-4-7-11-16;/h4-10,12-18H,1-3H3;4-12,14-15H,1-3H3;/q2*-1
• InChIKey: OXKBPHAXQCDXPQ-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.21
LogP ≤ 5	12.45
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-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane?

The IUPAC name of 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane (CID 156657174) is 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane.

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

The canonical SMILES for 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane is CC(C)(C)c1ccc(-n2c(-c3[c-]ccc4c3oc3ccccc34)nc3ccccc32)cc1.C[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1-c1ccccc1.[Ir].

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

The InChIKey is OXKBPHAXQCDXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N2O.C20H20NSi.Ir/c1-29(2,3)19-15-17-20(18-16-19)31-25-13-6-5-12-24(25)30-28(31)23-11-8-10-22-21-9-4-7-14-26(21)32-27(22)23;1-22(2,3)20-15-21-19(17-12-8-5-9-13-17)14-18(20)16-10-6-4-7-11-16;/h4-10,12-18H,1-3H3;4-12,14-15H,1-3H3;/q2*-1;.

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

1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane has a molecular weight of 910.21 g/mol, XLogP of 12.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 156657174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).