2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine

C45H33N3Si — CID 158183226

About 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine

2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 158183226) has the molecular formula C45H33N3Si and a molecular weight of 643.87 g/mol. Its IUPAC name is 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 158183226
• Molecular Formula: C45H33N3Si
• Molecular Weight: 643.87 g/mol
• Exact Mass: 643.24
• IUPAC Name: 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: C[Si]1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)cc21
• InChI: InChI=1S/C45H33N3Si/c1-49(2)41-18-9-8-17-39(41)40-26-25-38(29-42(40)49)45-47-43(46-44(48-45)37-16-10-15-35(28-37)30-11-4-3-5-12-30)33-22-19-32(20-23-33)36-24-21-31-13-6-7-14-34(31)27-36/h3-29H,1-2H3
• InChIKey: MOQCQUNFJNWSPG-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.87
LogP ≤ 5	10.16
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-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine (CID 158183226) is 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine is C[Si]1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)cc21.

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

The InChIKey is MOQCQUNFJNWSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3Si/c1-49(2)41-18-9-8-17-39(41)40-26-25-38(29-42(40)49)45-47-43(46-44(48-45)37-16-10-15-35(28-37)30-11-4-3-5-12-30)33-22-19-32(20-23-33)36-24-21-31-13-6-7-14-34(31)27-36/h3-29H,1-2H3.

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

2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 643.87 g/mol, XLogP of 10.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 158183226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).