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

C45H33N3Si — CID 170927900

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

2-[4-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine (PubChem CID 170927900) has the molecular formula C45H33N3Si and a molecular weight of 643.87 g/mol. Its IUPAC name is 2-[4-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
• PubChem CID: 170927900
• Molecular Formula: C45H33N3Si
• Molecular Weight: 643.87 g/mol
• Exact Mass: 643.24
• IUPAC Name: 2-[4-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
• SMILES: C[Si]1(C)c2ccccc2-c2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccc7ccccc7c6)cc5)n4)cc3)cccc21
• InChI: InChI=1S/C45H33N3Si/c1-49(2)40-17-9-8-15-39(40)42-38(16-10-18-41(42)49)32-22-26-35(27-23-32)45-47-43(33-12-4-3-5-13-33)46-44(48-45)34-24-19-31(20-25-34)37-28-21-30-11-6-7-14-36(30)29-37/h3-29H,1-2H3
• InChIKey: IYAAZKMJYUQUHP-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-[4-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[4-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine (CID 170927900) is 2-[4-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[4-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine is C[Si]1(C)c2ccccc2-c2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccc7ccccc7c6)cc5)n4)cc3)cccc21.

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

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

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

2-[4-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)-6-phenyl-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-[4-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 170927900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).