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

C57H35N3S — CID 139442322

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

2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine (PubChem CID 139442322) has the molecular formula C57H35N3S and a molecular weight of 794.00 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine
• PubChem CID: 139442322
• Molecular Formula: C57H35N3S
• Molecular Weight: 794.00 g/mol
• Exact Mass: 793.26
• IUPAC Name: 2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3ccc(-c4nc(-c5c(-c6ccc7ccccc7c6)ccc6ccccc56)nc(-c5cccc6c5sc5ccccc56)n4)c4ccccc34)cc2)cc1
• InChI: InChI=1S/C57H35N3S/c1-2-13-36(14-3-1)38-25-28-40(29-26-38)43-33-34-50(47-20-9-8-19-46(43)47)55-58-56(51-23-12-22-49-48-21-10-11-24-52(48)61-54(49)51)60-57(59-55)53-44-18-7-6-16-39(44)31-32-45(53)42-30-27-37-15-4-5-17-41(37)35-42/h1-35H
• InChIKey: VWOKVHPFKLLMAG-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-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine (CID 139442322) is 2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine is c1ccc(-c2ccc(-c3ccc(-c4nc(-c5c(-c6ccc7ccccc7c6)ccc6ccccc56)nc(-c5cccc6c5sc5ccccc56)n4)c4ccccc34)cc2)cc1.

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

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

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

2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)naphthalen-1-yl]-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-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine is sourced from PubChem (CID 139442322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).