2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine

C₅₇H₃₅N₃S — CID 139441760

About 2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine

2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine (PubChem CID 139441760) has the molecular formula C₅₇H₃₅N₃S and a molecular weight of 794.00 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
• PubChem CID: 139441760
• Molecular Formula: C₅₇H₃₅N₃S
• Molecular Weight: 794.00 g/mol
• Exact Mass: 793.26
• IUPAC Name: 2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2ccc3ccc(-c4ccc(-c5nc(-c6ccc(-c7cccc8ccccc78)c7ccccc67)nc(-c6cccc7c6sc6ccccc67)n5)cc4)cc3c2)cc1
• InChI: InChI=1S/C57H35N3S/c1-2-12-36(13-3-1)41-30-26-38-27-31-42(35-43(38)34-41)37-24-28-40(29-25-37)55-58-56(60-57(59-55)52-22-11-21-50-49-19-8-9-23-53(49)61-54(50)52)51-33-32-48(46-17-6-7-18-47(46)51)45-20-10-15-39-14-4-5-16-44(39)45/h1-35H
• InChIKey: ZVEHPKVDJFRJLD-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

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine (CID 139441760) is 2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine is c1ccc(-c2ccc3ccc(-c4ccc(-c5nc(-c6ccc(-c7cccc8ccccc78)c7ccccc67)nc(-c6cccc7c6sc6ccccc67)n5)cc4)cc3c2)cc1.

What is the InChIKey of 2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine?

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

What are the key properties of 2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine?

2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-[4-(7-phenylnaphthalen-2-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-(4-naphthalen-1-ylnaphthalen-1-yl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 139441760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139441760 — identifiers, structure, computed properties (public domain)

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