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

C45H33N3Si — CID 157199646

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

2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 157199646) 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-1-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 157199646
• 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-1-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: C[Si]1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5cccc6ccccc56)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)cc21
• InChI: InChI=1S/C45H33N3Si/c1-49(2)41-21-9-8-19-39(41)40-27-26-36(29-42(40)49)45-47-43(46-44(48-45)35-17-10-16-34(28-35)30-12-4-3-5-13-30)33-24-22-32(23-25-33)38-20-11-15-31-14-6-7-18-37(31)38/h3-29H,1-2H3
• InChIKey: NDKZFDSXGSEAND-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-1-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine (CID 157199646) is 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-1-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-1-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine is C[Si]1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5cccc6ccccc56)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)cc21.

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

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

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

2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-1-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-1-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 157199646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).