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

C52H36N2Si — CID 155787059

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

2-[3-[3-(5,5-diphenylbenzo[b][1]benzosilol-1-yl)phenyl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 155787059) has the molecular formula C52H36N2Si and a molecular weight of 716.96 g/mol. Its IUPAC name is 2-[3-[3-(5,5-diphenylbenzo[b][1]benzosilol-1-yl)phenyl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 2-[3-[3-(5,5-diphenylbenzo[b][1]benzosilol-1-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
• PubChem CID: 155787059
• Molecular Formula: C52H36N2Si
• Molecular Weight: 716.96 g/mol
• Exact Mass: 716.26
• IUPAC Name: 2-[3-[3-(5,5-diphenylbenzo[b][1]benzosilol-1-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc6c5-c5ccccc5[Si]6(c5ccccc5)c5ccccc5)c4)c3)n2)cc1
• InChI: InChI=1S/C52H36N2Si/c1-5-18-37(19-6-1)47-36-48(38-20-7-2-8-21-38)54-52(53-47)42-25-16-23-40(35-42)39-22-15-24-41(34-39)45-31-17-33-50-51(45)46-30-13-14-32-49(46)55(50,43-26-9-3-10-27-43)44-28-11-4-12-29-44/h1-36H
• InChIKey: AATPUQFOTXBZJM-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.96
LogP ≤ 5	10.17
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-[3-[3-(5,5-diphenylbenzo[b][1]benzosilol-1-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?

The IUPAC name of 2-[3-[3-(5,5-diphenylbenzo[b][1]benzosilol-1-yl)phenyl]phenyl]-4,6-diphenylpyrimidine (CID 155787059) is 2-[3-[3-(5,5-diphenylbenzo[b][1]benzosilol-1-yl)phenyl]phenyl]-4,6-diphenylpyrimidine.

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

The canonical SMILES for 2-[3-[3-(5,5-diphenylbenzo[b][1]benzosilol-1-yl)phenyl]phenyl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc6c5-c5ccccc5[Si]6(c5ccccc5)c5ccccc5)c4)c3)n2)cc1.

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

The InChIKey is AATPUQFOTXBZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2Si/c1-5-18-37(19-6-1)47-36-48(38-20-7-2-8-21-38)54-52(53-47)42-25-16-23-40(35-42)39-22-15-24-41(34-39)45-31-17-33-50-51(45)46-30-13-14-32-49(46)55(50,43-26-9-3-10-27-43)44-28-11-4-12-29-44/h1-36H.

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

2-[3-[3-(5,5-diphenylbenzo[b][1]benzosilol-1-yl)phenyl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 716.96 g/mol, XLogP of 10.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(5,5-diphenylbenzo[b][1]benzosilol-1-yl)phenyl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 155787059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).