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

C41H31N3Si — CID 155787156

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

2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 155787156) has the molecular formula C41H31N3Si and a molecular weight of 593.81 g/mol. Its IUPAC name is 2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 155787156
• Molecular Formula: C41H31N3Si
• Molecular Weight: 593.81 g/mol
• Exact Mass: 593.23
• IUPAC Name: 2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: C[Si]1(C)c2ccccc2-c2cc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3)ccc21
• InChI: InChI=1S/C41H31N3Si/c1-45(2)37-16-10-9-15-35(37)36-27-34(25-26-38(36)45)30-19-17-28(18-20-30)29-21-23-33(24-22-29)41-43-39(31-11-5-3-6-12-31)42-40(44-41)32-13-7-4-8-14-32/h3-27H,1-2H3
• InChIKey: LSXAEUWSYLXHBZ-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.81
LogP ≤ 5	9.01
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-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 155787156) is 2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is C[Si]1(C)c2ccccc2-c2cc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3)ccc21.

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

The InChIKey is LSXAEUWSYLXHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31N3Si/c1-45(2)37-16-10-9-15-35(37)36-27-34(25-26-38(36)45)30-19-17-28(18-20-30)29-21-23-33(24-22-29)41-43-39(31-11-5-3-6-12-31)42-40(44-41)32-13-7-4-8-14-32/h3-27H,1-2H3.

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

2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 593.81 g/mol, XLogP of 9.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 155787156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).