2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-5-(3,5-diphenylphenyl)pyrimidine

C36H28N2Si — CID 59133586

About 2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-5-(3,5-diphenylphenyl)pyrimidine

2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-5-(3,5-diphenylphenyl)pyrimidine (PubChem CID 59133586) has the molecular formula C36H28N2Si and a molecular weight of 516.72 g/mol. Its IUPAC name is 2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-5-(3,5-diphenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-5-(3,5-diphenylphenyl)pyrimidine
• PubChem CID: 59133586
• Molecular Formula: C36H28N2Si
• Molecular Weight: 516.72 g/mol
• Exact Mass: 516.20
• IUPAC Name: 2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-5-(3,5-diphenylphenyl)pyrimidine
• SMILES: C[Si]1(C)c2ccccc2-c2cccc(-c3ncc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cn3)c21
• InChI: InChI=1S/C36H28N2Si/c1-39(2)34-19-10-9-16-31(34)32-17-11-18-33(35(32)39)36-37-23-30(24-38-36)29-21-27(25-12-5-3-6-13-25)20-28(22-29)26-14-7-4-8-15-26/h3-24H,1-2H3
• InChIKey: VNVDWXYTSBAAHI-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.72
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-5-(3,5-diphenylphenyl)pyrimidine?

The IUPAC name of 2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-5-(3,5-diphenylphenyl)pyrimidine (CID 59133586) is 2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-5-(3,5-diphenylphenyl)pyrimidine.

What is the SMILES notation for 2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-5-(3,5-diphenylphenyl)pyrimidine?

The canonical SMILES for 2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-5-(3,5-diphenylphenyl)pyrimidine is C[Si]1(C)c2ccccc2-c2cccc(-c3ncc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cn3)c21.

What is the InChIKey of 2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-5-(3,5-diphenylphenyl)pyrimidine?

The InChIKey is VNVDWXYTSBAAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2Si/c1-39(2)34-19-10-9-16-31(34)32-17-11-18-33(35(32)39)36-37-23-30(24-38-36)29-21-27(25-12-5-3-6-13-25)20-28(22-29)26-14-7-4-8-15-26/h3-24H,1-2H3.

What are the key properties of 2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-5-(3,5-diphenylphenyl)pyrimidine?

2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-5-(3,5-diphenylphenyl)pyrimidine has a molecular weight of 516.72 g/mol, XLogP of 7.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-5-(3,5-diphenylphenyl)pyrimidine is sourced from PubChem (CID 59133586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).