2-dibenzothiophen-4-yl-4-phenyl-6-[4-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]phenyl]-1,3,5-triazine

C59H37N3S — CID 170939935

About 2-dibenzothiophen-4-yl-4-phenyl-6-[4-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]phenyl]-1,3,5-triazine

2-dibenzothiophen-4-yl-4-phenyl-6-[4-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]phenyl]-1,3,5-triazine (PubChem CID 170939935) has the molecular formula C59H37N3S and a molecular weight of 820.03 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-phenyl-6-[4-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-4-phenyl-6-[4-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]phenyl]-1,3,5-triazine
• PubChem CID: 170939935
• Molecular Formula: C59H37N3S
• Molecular Weight: 820.03 g/mol
• Exact Mass: 819.27
• IUPAC Name: 2-dibenzothiophen-4-yl-4-phenyl-6-[4-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc(-c5c6ccccc6c(-c6ccccc6-c6ccccc6)c6ccccc56)cc4)cc3)nc(-c3cccc4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/C59H37N3S/c1-3-16-40(17-4-1)44-20-7-8-22-46(44)55-49-25-11-9-23-47(49)54(48-24-10-12-26-50(48)55)41-34-30-38(31-35-41)39-32-36-43(37-33-39)58-60-57(42-18-5-2-6-19-42)61-59(62-58)52-28-15-27-51-45-21-13-14-29-53(45)63-56(51)52/h1-37H
• InChIKey: YZIKIOCJTJFLEL-UHFFFAOYSA-N
• XLogP: 16.21
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.03
LogP ≤ 5	16.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-phenyl-6-[4-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]phenyl]-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-4-yl-4-phenyl-6-[4-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]phenyl]-1,3,5-triazine (CID 170939935) is 2-dibenzothiophen-4-yl-4-phenyl-6-[4-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-4-yl-4-phenyl-6-[4-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-4-yl-4-phenyl-6-[4-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]phenyl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4ccc(-c5c6ccccc6c(-c6ccccc6-c6ccccc6)c6ccccc56)cc4)cc3)nc(-c3cccc4c3sc3ccccc34)n2)cc1.

What is the InChIKey of 2-dibenzothiophen-4-yl-4-phenyl-6-[4-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]phenyl]-1,3,5-triazine?

The InChIKey is YZIKIOCJTJFLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3S/c1-3-16-40(17-4-1)44-20-7-8-22-46(44)55-49-25-11-9-23-47(49)54(48-24-10-12-26-50(48)55)41-34-30-38(31-35-41)39-32-36-43(37-33-39)58-60-57(42-18-5-2-6-19-42)61-59(62-58)52-28-15-27-51-45-21-13-14-29-53(45)63-56(51)52/h1-37H.

What are the key properties of 2-dibenzothiophen-4-yl-4-phenyl-6-[4-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]phenyl]-1,3,5-triazine?

2-dibenzothiophen-4-yl-4-phenyl-6-[4-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]phenyl]-1,3,5-triazine has a molecular weight of 820.03 g/mol, XLogP of 16.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-4-yl-4-phenyl-6-[4-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 170939935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).