2-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-8-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

C41H31N3Si — CID 155787127

About 2-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-8-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

2-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-8-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 155787127) has the molecular formula C41H31N3Si and a molecular weight of 593.81 g/mol. Its IUPAC name is 2-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-8-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-8-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 155787127
• Molecular Formula: C41H31N3Si
• Molecular Weight: 593.81 g/mol
• Exact Mass: 593.23
• IUPAC Name: 2-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-8-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: C[Si]1(C)c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccccc5)c4)n3)cc2-c2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C41H31N3Si/c1-45(2)37-24-22-34(26-36(37)35-23-21-32(27-38(35)45)29-15-8-4-9-16-29)41-43-39(30-17-10-5-11-18-30)42-40(44-41)33-20-12-19-31(25-33)28-13-6-3-7-14-28/h3-27H,1-2H3
• InChIKey: JVMMVWWZMMIHEZ-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-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-8-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-8-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (CID 155787127) is 2-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-8-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-8-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-8-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is C[Si]1(C)c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccccc5)c4)n3)cc2-c2ccc(-c3ccccc3)cc21.

What is the InChIKey of 2-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-8-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

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

What are the key properties of 2-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-8-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

2-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-8-yl)-4-phenyl-6-(3-phenylphenyl)-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-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-8-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 155787127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).