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

C57H35N3S2 — CID 164942701

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

2-[3,5-di(dibenzothiophen-1-yl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 164942701) has the molecular formula C57H35N3S2 and a molecular weight of 826.06 g/mol. Its IUPAC name is 2-[3,5-di(dibenzothiophen-1-yl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3,5-di(dibenzothiophen-1-yl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 164942701
• Molecular Formula: C57H35N3S2
• Molecular Weight: 826.06 g/mol
• Exact Mass: 825.23
• IUPAC Name: 2-[3,5-di(dibenzothiophen-1-yl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4cc(-c5cccc6sc7ccccc7c56)cc(-c5cccc6sc7ccccc7c56)c4)nc(-c4ccccc4-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C57H35N3S2/c1-3-16-36(17-4-1)38-20-13-21-39(32-38)55-58-56(60-57(59-55)46-23-8-7-22-43(46)37-18-5-2-6-19-37)42-34-40(44-26-14-30-51-53(44)47-24-9-11-28-49(47)61-51)33-41(35-42)45-27-15-31-52-54(45)48-25-10-12-29-50(48)62-52/h1-35H
• InChIKey: HEPNVSYPNXFXPK-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-[3,5-di(dibenzothiophen-1-yl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[3,5-di(dibenzothiophen-1-yl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine (CID 164942701) is 2-[3,5-di(dibenzothiophen-1-yl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[3,5-di(dibenzothiophen-1-yl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4cc(-c5cccc6sc7ccccc7c56)cc(-c5cccc6sc7ccccc7c56)c4)nc(-c4ccccc4-c4ccccc4)n3)c2)cc1.

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

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

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

2-[3,5-di(dibenzothiophen-1-yl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-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-[3,5-di(dibenzothiophen-1-yl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 164942701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).