2-(3-dibenzothiophen-3-ylphenyl)-4-phenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine

C57H35N3S2 — CID 134199446

About 2-(3-dibenzothiophen-3-ylphenyl)-4-phenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine

2-(3-dibenzothiophen-3-ylphenyl)-4-phenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine (PubChem CID 134199446) has the molecular formula C57H35N3S2 and a molecular weight of 826.06 g/mol. Its IUPAC name is 2-(3-dibenzothiophen-3-ylphenyl)-4-phenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3-dibenzothiophen-3-ylphenyl)-4-phenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
• PubChem CID: 134199446
• Molecular Formula: C57H35N3S2
• Molecular Weight: 826.06 g/mol
• Exact Mass: 825.23
• IUPAC Name: 2-(3-dibenzothiophen-3-ylphenyl)-4-phenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3ccccc3-c3ccc4sc5cccc(-c6nc(-c7ccccc7)nc(-c7cccc(-c8ccc9c(c8)sc8ccccc89)c7)n6)c5c4c3)cc2)cc1
• InChI: InChI=1S/C57H35N3S2/c1-3-13-36(14-4-1)37-25-27-38(28-26-37)44-19-7-8-20-45(44)42-30-32-51-49(34-42)54-48(22-12-24-52(54)61-51)57-59-55(39-15-5-2-6-16-39)58-56(60-57)43-18-11-17-40(33-43)41-29-31-47-46-21-9-10-23-50(46)62-53(47)35-41/h1-35H
• InChIKey: ZFFVLHTXFFQZQJ-UHFFFAOYSA-N
• XLogP: 16.28
• TPSA: 38.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.06
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzothiophen-3-ylphenyl)-4-phenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine?

The IUPAC name of 2-(3-dibenzothiophen-3-ylphenyl)-4-phenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine (CID 134199446) is 2-(3-dibenzothiophen-3-ylphenyl)-4-phenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine.

What is the SMILES notation for 2-(3-dibenzothiophen-3-ylphenyl)-4-phenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine?

The canonical SMILES for 2-(3-dibenzothiophen-3-ylphenyl)-4-phenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine is c1ccc(-c2ccc(-c3ccccc3-c3ccc4sc5cccc(-c6nc(-c7ccccc7)nc(-c7cccc(-c8ccc9c(c8)sc8ccccc89)c7)n6)c5c4c3)cc2)cc1.

What is the InChIKey of 2-(3-dibenzothiophen-3-ylphenyl)-4-phenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine?

The InChIKey is ZFFVLHTXFFQZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N3S2/c1-3-13-36(14-4-1)37-25-27-38(28-26-37)44-19-7-8-20-45(44)42-30-32-51-49(34-42)54-48(22-12-24-52(54)61-51)57-59-55(39-15-5-2-6-16-39)58-56(60-57)43-18-11-17-40(33-43)41-29-31-47-46-21-9-10-23-50(46)62-53(47)35-41/h1-35H.

What are the key properties of 2-(3-dibenzothiophen-3-ylphenyl)-4-phenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine?

2-(3-dibenzothiophen-3-ylphenyl)-4-phenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine has a molecular weight of 826.06 g/mol, XLogP of 16.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-dibenzothiophen-3-ylphenyl)-4-phenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine is sourced from PubChem (CID 134199446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).