dibenzothiophen-3-yl-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-diphenylsilane

C45H31N3SSi — CID 164757082

About dibenzothiophen-3-yl-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-diphenylsilane

dibenzothiophen-3-yl-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-diphenylsilane (PubChem CID 164757082) has the molecular formula C45H31N3SSi and a molecular weight of 673.92 g/mol. Its IUPAC name is dibenzothiophen-3-yl-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-diphenylsilane.

Molecular Properties

• Compound Name: dibenzothiophen-3-yl-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-diphenylsilane
• PubChem CID: 164757082
• Molecular Formula: C45H31N3SSi
• Molecular Weight: 673.92 g/mol
• Exact Mass: 673.20
• IUPAC Name: dibenzothiophen-3-yl-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-diphenylsilane
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccc5c(c4)sc4ccccc45)c3)n2)cc1
• InChI: InChI=1S/C45H31N3SSi/c1-5-16-32(17-6-1)43-46-44(33-18-7-2-8-19-33)48-45(47-43)34-20-15-25-37(30-34)50(35-21-9-3-10-22-35,36-23-11-4-12-24-36)38-28-29-40-39-26-13-14-27-41(39)49-42(40)31-38/h1-31H
• InChIKey: VFXOGBWCRXAAKD-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.92
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzothiophen-3-yl-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-diphenylsilane?

The IUPAC name of dibenzothiophen-3-yl-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-diphenylsilane (CID 164757082) is dibenzothiophen-3-yl-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-diphenylsilane.

What is the SMILES notation for dibenzothiophen-3-yl-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-diphenylsilane?

The canonical SMILES for dibenzothiophen-3-yl-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-diphenylsilane is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccc5c(c4)sc4ccccc45)c3)n2)cc1.

What is the InChIKey of dibenzothiophen-3-yl-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-diphenylsilane?

The InChIKey is VFXOGBWCRXAAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3SSi/c1-5-16-32(17-6-1)43-46-44(33-18-7-2-8-19-33)48-45(47-43)34-20-15-25-37(30-34)50(35-21-9-3-10-22-35,36-23-11-4-12-24-36)38-28-29-40-39-26-13-14-27-41(39)49-42(40)31-38/h1-31H.

What are the key properties of dibenzothiophen-3-yl-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-diphenylsilane?

dibenzothiophen-3-yl-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-diphenylsilane has a molecular weight of 673.92 g/mol, XLogP of 8.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzothiophen-3-yl-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-diphenylsilane is sourced from PubChem (CID 164757082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).