4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)phenyl]-2-phenylpyrimidine

C64H42N2OSi — CID 171584528

About 4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)phenyl]-2-phenylpyrimidine

4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171584528) has the molecular formula C64H42N2OSi and a molecular weight of 883.14 g/mol. Its IUPAC name is 4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)phenyl]-2-phenylpyrimidine
• PubChem CID: 171584528
• Molecular Formula: C64H42N2OSi
• Molecular Weight: 883.14 g/mol
• Exact Mass: 882.31
• IUPAC Name: 4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)phenyl]-2-phenylpyrimidine
• SMILES: c1ccc(-c2cc(-c3ccc4oc5ccccc5c4c3)cc(-c3cc(-c4ccc(-c5ccc6c(c5)[Si](c5ccccc5)(c5ccccc5)c5ccccc5-6)cc4)nc(-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C64H42N2OSi/c1-5-17-43(18-6-1)49-37-50(47-34-36-61-57(40-47)54-25-13-15-27-60(54)67-61)39-51(38-49)59-42-58(65-64(66-59)46-19-7-2-8-20-46)45-31-29-44(30-32-45)48-33-35-56-55-26-14-16-28-62(55)68(63(56)41-48,52-21-9-3-10-22-52)53-23-11-4-12-24-53/h1-42H
• InChIKey: UXMXUNKJRLMHCC-UHFFFAOYSA-N
• XLogP: 13.74
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.14
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)phenyl]-2-phenylpyrimidine?

The IUPAC name of 4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)phenyl]-2-phenylpyrimidine (CID 171584528) is 4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)phenyl]-2-phenylpyrimidine.

What is the SMILES notation for 4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)phenyl]-2-phenylpyrimidine?

The canonical SMILES for 4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)phenyl]-2-phenylpyrimidine is c1ccc(-c2cc(-c3ccc4oc5ccccc5c4c3)cc(-c3cc(-c4ccc(-c5ccc6c(c5)[Si](c5ccccc5)(c5ccccc5)c5ccccc5-6)cc4)nc(-c4ccccc4)n3)c2)cc1.

What is the InChIKey of 4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)phenyl]-2-phenylpyrimidine?

The InChIKey is UXMXUNKJRLMHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N2OSi/c1-5-17-43(18-6-1)49-37-50(47-34-36-61-57(40-47)54-25-13-15-27-60(54)67-61)39-51(38-49)59-42-58(65-64(66-59)46-19-7-2-8-20-46)45-31-29-44(30-32-45)48-33-35-56-55-26-14-16-28-62(55)68(63(56)41-48,52-21-9-3-10-22-52)53-23-11-4-12-24-53/h1-42H.

What are the key properties of 4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)phenyl]-2-phenylpyrimidine?

4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 883.14 g/mol, XLogP of 13.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171584528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).