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

C57H35N3S — CID 139442371

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

2-dibenzothiophen-4-yl-4-naphthalen-1-yl-6-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3,5-triazine (PubChem CID 139442371) has the molecular formula C57H35N3S and a molecular weight of 794.00 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-naphthalen-1-yl-6-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-4-naphthalen-1-yl-6-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3,5-triazine
• PubChem CID: 139442371
• Molecular Formula: C57H35N3S
• Molecular Weight: 794.00 g/mol
• Exact Mass: 793.26
• IUPAC Name: 2-dibenzothiophen-4-yl-4-naphthalen-1-yl-6-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2c3ccccc3c(-c3cccc(-c4cccc(-c5nc(-c6cccc7ccccc67)nc(-c6cccc7c6sc6ccccc67)n5)c4)c3)c3ccccc23)cc1
• InChI: InChI=1S/C57H35N3S/c1-2-17-37(18-3-1)52-44-26-6-8-28-46(44)53(47-29-9-7-27-45(47)52)40-22-12-20-38(34-40)39-21-13-23-41(35-39)55-58-56(49-31-14-19-36-16-4-5-24-42(36)49)60-57(59-55)50-32-15-30-48-43-25-10-11-33-51(43)61-54(48)50/h1-35H
• InChIKey: GQWKIKYILQCAKJ-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_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-dibenzothiophen-4-yl-4-naphthalen-1-yl-6-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3,5-triazine (CID 139442371) is 2-dibenzothiophen-4-yl-4-naphthalen-1-yl-6-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzothiophen-4-yl-4-naphthalen-1-yl-6-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3,5-triazine is c1ccc(-c2c3ccccc3c(-c3cccc(-c4cccc(-c5nc(-c6cccc7ccccc67)nc(-c6cccc7c6sc6ccccc67)n5)c4)c3)c3ccccc23)cc1.

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

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

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

2-dibenzothiophen-4-yl-4-naphthalen-1-yl-6-[3-[3-(10-phenylanthracen-9-yl)phenyl]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-naphthalen-1-yl-6-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 139442371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).