2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-(2,6-diphenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C59H47IrN3OSi-2 — CID 167332821

About 2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-(2,6-diphenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-(2,6-diphenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 167332821) has the molecular formula C59H47IrN3OSi-2 and a molecular weight of 1034.35 g/mol. Its IUPAC name is 2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-(2,6-diphenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-(2,6-diphenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 167332821
• Molecular Formula: C59H47IrN3OSi-2
• Molecular Weight: 1034.35 g/mol
• Exact Mass: 1034.31
• IUPAC Name: 2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-(2,6-diphenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1cccc(C)c1-c1ccc2c(c1)oc1c(-c3nc4ccccc4n3-c3c(-c4ccccc4)cccc3-c3ccccc3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C45H31N2O.C14H16NSi.Ir/c1-29-14-11-15-30(2)42(29)33-26-27-36-37-22-13-23-38(44(37)48-41(36)28-33)45-46-39-24-9-10-25-40(39)47(45)43-34(31-16-5-3-6-17-31)20-12-21-35(43)32-18-7-4-8-19-32;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-22,24-28H,1-2H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: DNNHFIPTRYCXAC-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.35
LogP ≤ 5	15.10
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-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-(2,6-diphenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-(2,6-diphenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 167332821) is 2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-(2,6-diphenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-(2,6-diphenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-(2,6-diphenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1cccc(C)c1-c1ccc2c(c1)oc1c(-c3nc4ccccc4n3-c3c(-c4ccccc4)cccc3-c3ccccc3)[c-]ccc12.[Ir].

What is the InChIKey of 2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-(2,6-diphenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The InChIKey is DNNHFIPTRYCXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N2O.C14H16NSi.Ir/c1-29-14-11-15-30(2)42(29)33-26-27-36-37-22-13-23-38(44(37)48-41(36)28-33)45-46-39-24-9-10-25-40(39)47(45)43-34(31-16-5-3-6-17-31)20-12-21-35(43)32-18-7-4-8-19-32;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-22,24-28H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of 2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-(2,6-diphenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-(2,6-diphenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 1034.35 g/mol, XLogP of 15.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-(2,6-diphenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 167332821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).