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

C51H31N3S2 — CID 139304577

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

2-(3-dibenzothiophen-1-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 139304577) has the molecular formula C51H31N3S2 and a molecular weight of 749.96 g/mol. Its IUPAC name is 2-(3-dibenzothiophen-1-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3-dibenzothiophen-1-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
• PubChem CID: 139304577
• Molecular Formula: C51H31N3S2
• Molecular Weight: 749.96 g/mol
• Exact Mass: 749.20
• IUPAC Name: 2-(3-dibenzothiophen-1-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccccc2-c2nc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)nc(-c3cccc(-c4cccc5sc6ccccc6c45)c3)n2)cc1
• InChI: InChI=1S/C51H31N3S2/c1-2-14-32(15-3-1)37-20-4-5-22-42(37)51-53-49(35-18-10-16-33(30-35)38-24-13-29-46-47(38)43-23-7-9-28-45(43)55-46)52-50(54-51)36-19-11-17-34(31-36)39-25-12-26-41-40-21-6-8-27-44(40)56-48(39)41/h1-31H
• InChIKey: UYBZKHIAYJNIRE-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-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(3-dibenzothiophen-1-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine (CID 139304577) is 2-(3-dibenzothiophen-1-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-(3-dibenzothiophen-1-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccccc2-c2nc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)nc(-c3cccc(-c4cccc5sc6ccccc6c45)c3)n2)cc1.

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

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

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

2-(3-dibenzothiophen-1-ylphenyl)-4-(3-dibenzothiophen-4-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-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 139304577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).