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

C51H35N3Si — CID 155787247

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

2-[3-[3-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 155787247) has the molecular formula C51H35N3Si and a molecular weight of 717.95 g/mol. Its IUPAC name is 2-[3-[3-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[3-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 155787247
• Molecular Formula: C51H35N3Si
• Molecular Weight: 717.95 g/mol
• Exact Mass: 717.26
• IUPAC Name: 2-[3-[3-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc6c5[Si](c5ccccc5)(c5ccccc5)c5ccccc5-6)c4)c3)n2)cc1
• InChI: InChI=1S/C51H35N3Si/c1-5-18-36(19-6-1)49-52-50(37-20-7-2-8-21-37)54-51(53-49)41-25-16-23-39(35-41)38-22-15-24-40(34-38)44-31-17-32-46-45-30-13-14-33-47(45)55(48(44)46,42-26-9-3-10-27-42)43-28-11-4-12-29-43/h1-35H
• InChIKey: PCUFRIGTZQGICJ-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.95
LogP ≤ 5	9.56
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 2-[3-[3-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-[3-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 155787247) is 2-[3-[3-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[3-[3-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc6c5[Si](c5ccccc5)(c5ccccc5)c5ccccc5-6)c4)c3)n2)cc1.

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

The InChIKey is PCUFRIGTZQGICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N3Si/c1-5-18-36(19-6-1)49-52-50(37-20-7-2-8-21-37)54-51(53-49)41-25-16-23-39(35-41)38-22-15-24-40(34-38)44-31-17-32-46-45-30-13-14-33-47(45)55(48(44)46,42-26-9-3-10-27-42)43-28-11-4-12-29-43/h1-35H.

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

2-[3-[3-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 717.95 g/mol, XLogP of 9.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 155787247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).