2-(3-dibenzothiophen-1-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine

C51H31N3S2 — CID 169291118

About 2-(3-dibenzothiophen-1-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine

2-(3-dibenzothiophen-1-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 169291118) has the molecular formula C51H31N3S2 and a molecular weight of 749.96 g/mol. Its IUPAC name is 2-(3-dibenzothiophen-1-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3-dibenzothiophen-1-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
• PubChem CID: 169291118
• Molecular Formula: C51H31N3S2
• Molecular Weight: 749.96 g/mol
• Exact Mass: 749.20
• IUPAC Name: 2-(3-dibenzothiophen-1-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccccc2-c2nc(-c3ccc(-c4cccc5sc6ccccc6c45)cc3)nc(-c3cccc(-c4cccc5sc6ccccc6c45)c3)n2)cc1
• InChI: InChI=1S/C51H31N3S2/c1-2-13-32(14-3-1)37-17-4-5-18-40(37)51-53-49(34-29-27-33(28-30-34)38-21-11-25-45-47(38)41-19-6-8-23-43(41)55-45)52-50(54-51)36-16-10-15-35(31-36)39-22-12-26-46-48(39)42-20-7-9-24-44(42)56-46/h1-31H
• InChIKey: HCZALOKKCDMJAJ-UHFFFAOYSA-N
• XLogP: 14.61
• TPSA: 38.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.96
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzothiophen-1-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(3-dibenzothiophen-1-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine (CID 169291118) is 2-(3-dibenzothiophen-1-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(3-dibenzothiophen-1-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(3-dibenzothiophen-1-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccccc2-c2nc(-c3ccc(-c4cccc5sc6ccccc6c45)cc3)nc(-c3cccc(-c4cccc5sc6ccccc6c45)c3)n2)cc1.

What is the InChIKey of 2-(3-dibenzothiophen-1-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine?

The InChIKey is HCZALOKKCDMJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3S2/c1-2-13-32(14-3-1)37-17-4-5-18-40(37)51-53-49(34-29-27-33(28-30-34)38-21-11-25-45-47(38)41-19-6-8-23-43(41)55-45)52-50(54-51)36-16-10-15-35(31-36)39-22-12-26-46-48(39)42-20-7-9-24-44(42)56-46/h1-31H.

What are the key properties of 2-(3-dibenzothiophen-1-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine?

2-(3-dibenzothiophen-1-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine has a molecular weight of 749.96 g/mol, XLogP of 14.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-dibenzothiophen-1-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 169291118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).