2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b][1]benzosilepin-9-yl]-4,6-diphenyl-1,3,5-triazine

C56H38N6Si — CID 155647160

About 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b][1]benzosilepin-9-yl]-4,6-diphenyl-1,3,5-triazine

2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b][1]benzosilepin-9-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 155647160) has the molecular formula C56H38N6Si and a molecular weight of 823.05 g/mol. Its IUPAC name is 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b][1]benzosilepin-9-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b][1]benzosilepin-9-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 155647160
• Molecular Formula: C56H38N6Si
• Molecular Weight: 823.05 g/mol
• Exact Mass: 822.29
• IUPAC Name: 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b][1]benzosilepin-9-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: C1=Cc2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2[Si](c2ccccc2)(c2ccccc2)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21
• InChI: InChI=1S/C56H38N6Si/c1-7-19-41(20-8-1)51-57-52(42-21-9-2-10-22-42)60-55(59-51)45-35-33-39-31-32-40-34-36-46(56-61-53(43-23-11-3-12-24-43)58-54(62-56)44-25-13-4-14-26-44)38-50(40)63(49(39)37-45,47-27-15-5-16-28-47)48-29-17-6-18-30-48/h1-38H
• InChIKey: FQHVAUFWDNXHDG-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.05
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b][1]benzosilepin-9-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b][1]benzosilepin-9-yl]-4,6-diphenyl-1,3,5-triazine (CID 155647160) is 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b][1]benzosilepin-9-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b][1]benzosilepin-9-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b][1]benzosilepin-9-yl]-4,6-diphenyl-1,3,5-triazine is C1=Cc2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2[Si](c2ccccc2)(c2ccccc2)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21.

What is the InChIKey of 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b][1]benzosilepin-9-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is FQHVAUFWDNXHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N6Si/c1-7-19-41(20-8-1)51-57-52(42-21-9-2-10-22-42)60-55(59-51)45-35-33-39-31-32-40-34-36-46(56-61-53(43-23-11-3-12-24-43)58-54(62-56)44-25-13-4-14-26-44)38-50(40)63(49(39)37-45,47-27-15-5-16-28-47)48-29-17-6-18-30-48/h1-38H.

What are the key properties of 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b][1]benzosilepin-9-yl]-4,6-diphenyl-1,3,5-triazine?

2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b][1]benzosilepin-9-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 823.05 g/mol, XLogP of 9.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b][1]benzosilepin-9-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 155647160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).