2-dibenzothiophen-4-yl-4-phenyl-6-[3-[3-(4-phenylnaphthalen-1-yl)phenanthren-9-yl]phenyl]-1,3,5-triazine

C57H35N3S — CID 155481336

About 2-dibenzothiophen-4-yl-4-phenyl-6-[3-[3-(4-phenylnaphthalen-1-yl)phenanthren-9-yl]phenyl]-1,3,5-triazine

2-dibenzothiophen-4-yl-4-phenyl-6-[3-[3-(4-phenylnaphthalen-1-yl)phenanthren-9-yl]phenyl]-1,3,5-triazine (PubChem CID 155481336) has the molecular formula C57H35N3S and a molecular weight of 794.00 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-phenyl-6-[3-[3-(4-phenylnaphthalen-1-yl)phenanthren-9-yl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-4-phenyl-6-[3-[3-(4-phenylnaphthalen-1-yl)phenanthren-9-yl]phenyl]-1,3,5-triazine
• PubChem CID: 155481336
• Molecular Formula: C57H35N3S
• Molecular Weight: 794.00 g/mol
• Exact Mass: 793.26
• IUPAC Name: 2-dibenzothiophen-4-yl-4-phenyl-6-[3-[3-(4-phenylnaphthalen-1-yl)phenanthren-9-yl]phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4cc5ccc(-c6ccc(-c7ccccc7)c7ccccc67)cc5c5ccccc45)c3)nc(-c3cccc4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/C57H35N3S/c1-3-15-36(16-4-1)42-31-32-43(45-22-8-7-21-44(42)45)39-29-30-40-35-51(46-23-9-10-24-47(46)52(40)34-39)38-19-13-20-41(33-38)56-58-55(37-17-5-2-6-18-37)59-57(60-56)50-27-14-26-49-48-25-11-12-28-53(48)61-54(49)50/h1-35H
• InChIKey: DGKLMVMLFBUSJO-UHFFFAOYSA-N
• XLogP: 15.70
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.00
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-4-yl-4-phenyl-6-[3-[3-(4-phenylnaphthalen-1-yl)phenanthren-9-yl]phenyl]-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-4-yl-4-phenyl-6-[3-[3-(4-phenylnaphthalen-1-yl)phenanthren-9-yl]phenyl]-1,3,5-triazine (CID 155481336) is 2-dibenzothiophen-4-yl-4-phenyl-6-[3-[3-(4-phenylnaphthalen-1-yl)phenanthren-9-yl]phenyl]-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzothiophen-4-yl-4-phenyl-6-[3-[3-(4-phenylnaphthalen-1-yl)phenanthren-9-yl]phenyl]-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4cc5ccc(-c6ccc(-c7ccccc7)c7ccccc67)cc5c5ccccc45)c3)nc(-c3cccc4c3sc3ccccc34)n2)cc1.

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

The InChIKey is DGKLMVMLFBUSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N3S/c1-3-15-36(16-4-1)42-31-32-43(45-22-8-7-21-44(42)45)39-29-30-40-35-51(46-23-9-10-24-47(46)52(40)34-39)38-19-13-20-41(33-38)56-58-55(37-17-5-2-6-18-37)59-57(60-56)50-27-14-26-49-48-25-11-12-28-53(48)61-54(49)50/h1-35H.

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

2-dibenzothiophen-4-yl-4-phenyl-6-[3-[3-(4-phenylnaphthalen-1-yl)phenanthren-9-yl]phenyl]-1,3,5-triazine has a molecular weight of 794.00 g/mol, XLogP of 15.70, 6 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-[3-[3-(4-phenylnaphthalen-1-yl)phenanthren-9-yl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 155481336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).