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

C57H33N3OS — CID 134198711

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

2-dibenzothiophen-1-yl-4-phenyl-6-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazine (PubChem CID 134198711) has the molecular formula C57H33N3OS and a molecular weight of 807.98 g/mol. Its IUPAC name is 2-dibenzothiophen-1-yl-4-phenyl-6-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-1-yl-4-phenyl-6-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazine
• PubChem CID: 134198711
• Molecular Formula: C57H33N3OS
• Molecular Weight: 807.98 g/mol
• Exact Mass: 807.23
• IUPAC Name: 2-dibenzothiophen-1-yl-4-phenyl-6-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4cccc5oc6ccc(-c7ccc8c9ccccc9c9ccccc9c8c7)cc6c45)c3)nc(-c3cccc4sc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C57H33N3OS/c1-2-13-34(14-3-1)55-58-56(60-57(59-55)46-23-12-26-52-54(46)45-21-8-9-25-51(45)62-52)38-16-10-15-37(31-38)39-22-11-24-50-53(39)48-33-36(28-30-49(48)61-50)35-27-29-44-42-19-5-4-17-40(42)41-18-6-7-20-43(41)47(44)32-35/h1-33H
• InChIKey: VKVPETGTQMNHBU-UHFFFAOYSA-N
• XLogP: 15.93
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.98
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-dibenzothiophen-1-yl-4-phenyl-6-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazine (CID 134198711) is 2-dibenzothiophen-1-yl-4-phenyl-6-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzothiophen-1-yl-4-phenyl-6-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4cccc5oc6ccc(-c7ccc8c9ccccc9c9ccccc9c8c7)cc6c45)c3)nc(-c3cccc4sc5ccccc5c34)n2)cc1.

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

The InChIKey is VKVPETGTQMNHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N3OS/c1-2-13-34(14-3-1)55-58-56(60-57(59-55)46-23-12-26-52-54(46)45-21-8-9-25-51(45)62-52)38-16-10-15-37(31-38)39-22-11-24-50-53(39)48-33-36(28-30-49(48)61-50)35-27-29-44-42-19-5-4-17-40(42)41-18-6-7-20-43(41)47(44)32-35/h1-33H.

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

2-dibenzothiophen-1-yl-4-phenyl-6-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazine has a molecular weight of 807.98 g/mol, XLogP of 15.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-1-yl-4-phenyl-6-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 134198711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).