2-(3-tert-butyl-5,5-diphenylbenzo[b][1]benzosilol-7-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine

C55H43N3Si — CID 155787132

About 2-(3-tert-butyl-5,5-diphenylbenzo[b][1]benzosilol-7-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine

2-(3-tert-butyl-5,5-diphenylbenzo[b][1]benzosilol-7-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine (PubChem CID 155787132) has the molecular formula C55H43N3Si and a molecular weight of 774.06 g/mol. Its IUPAC name is 2-(3-tert-butyl-5,5-diphenylbenzo[b][1]benzosilol-7-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3-tert-butyl-5,5-diphenylbenzo[b][1]benzosilol-7-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
• PubChem CID: 155787132
• Molecular Formula: C55H43N3Si
• Molecular Weight: 774.06 g/mol
• Exact Mass: 773.32
• IUPAC Name: 2-(3-tert-butyl-5,5-diphenylbenzo[b][1]benzosilol-7-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
• SMILES: CC(C)(C)c1ccc2c(c1)[Si](c1ccccc1)(c1ccccc1)c1cc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)n3)ccc1-2
• InChI: InChI=1S/C55H43N3Si/c1-55(2,3)45-33-35-49-48-34-32-44(36-50(48)59(51(49)37-45,46-20-12-6-13-21-46)47-22-14-7-15-23-47)54-57-52(42-18-10-5-11-19-42)56-53(58-54)43-30-28-41(29-31-43)40-26-24-39(25-27-40)38-16-8-4-9-17-38/h4-37H,1-3H3
• InChIKey: NAGAYZAMQKLSPH-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.06
LogP ≤ 5	10.86
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-tert-butyl-5,5-diphenylbenzo[b][1]benzosilol-7-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-(3-tert-butyl-5,5-diphenylbenzo[b][1]benzosilol-7-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine (CID 155787132) is 2-(3-tert-butyl-5,5-diphenylbenzo[b][1]benzosilol-7-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-(3-tert-butyl-5,5-diphenylbenzo[b][1]benzosilol-7-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-(3-tert-butyl-5,5-diphenylbenzo[b][1]benzosilol-7-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine is CC(C)(C)c1ccc2c(c1)[Si](c1ccccc1)(c1ccccc1)c1cc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)n3)ccc1-2.

What is the InChIKey of 2-(3-tert-butyl-5,5-diphenylbenzo[b][1]benzosilol-7-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine?

The InChIKey is NAGAYZAMQKLSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H43N3Si/c1-55(2,3)45-33-35-49-48-34-32-44(36-50(48)59(51(49)37-45,46-20-12-6-13-21-46)47-22-14-7-15-23-47)54-57-52(42-18-10-5-11-19-42)56-53(58-54)43-30-28-41(29-31-43)40-26-24-39(25-27-40)38-16-8-4-9-17-38/h4-37H,1-3H3.

What are the key properties of 2-(3-tert-butyl-5,5-diphenylbenzo[b][1]benzosilol-7-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine?

2-(3-tert-butyl-5,5-diphenylbenzo[b][1]benzosilol-7-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine has a molecular weight of 774.06 g/mol, XLogP of 10.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butyl-5,5-diphenylbenzo[b][1]benzosilol-7-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 155787132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).