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

C45H33N3Si — CID 159472836

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

2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 159472836) 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-(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
• PubChem CID: 159472836
• 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-(2-phenylphenyl)-1,3,5-triazine
• SMILES: C[Si]1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5cccc6ccccc56)cc4)nc(-c4ccccc4-c4ccccc4)n3)cc21
• InChI: InChI=1S/C45H33N3Si/c1-49(2)41-22-11-10-19-38(41)39-28-27-34(29-42(39)49)44-46-43(47-45(48-44)40-20-9-8-18-37(40)30-13-4-3-5-14-30)33-25-23-32(24-26-33)36-21-12-16-31-15-6-7-17-35(31)36/h3-29H,1-2H3
• InChIKey: OQJSPYBMSFFGHE-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-(2-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine (CID 159472836) is 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-1-ylphenyl)-6-(2-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-(2-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine is C[Si]1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5cccc6ccccc56)cc4)nc(-c4ccccc4-c4ccccc4)n3)cc21.

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

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

2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-1-ylphenyl)-6-(2-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-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 159472836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).