2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole

C46H26N4OS2 — CID 155357093

About 2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole

2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 155357093) has the molecular formula C46H26N4OS2 and a molecular weight of 714.88 g/mol. Its IUPAC name is 2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
• PubChem CID: 155357093
• Molecular Formula: C46H26N4OS2
• Molecular Weight: 714.88 g/mol
• Exact Mass: 714.15
• IUPAC Name: 2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
• SMILES: c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3cccc4c3sc3ccc(-c5cccc(-c6nc7ccccc7o6)c5)cc34)n2)cc1
• InChI: InChI=1S/C46H26N4OS2/c1-2-10-27(11-3-1)43-48-44(30-21-23-40-35(26-30)32-14-4-7-19-39(32)52-40)50-45(49-43)34-16-9-15-33-36-25-29(20-22-41(36)53-42(33)34)28-12-8-13-31(24-28)46-47-37-17-5-6-18-38(37)51-46/h1-26H
• InChIKey: NAVHVJMGBQUJGS-UHFFFAOYSA-N
• XLogP: 13.08
• TPSA: 64.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.88
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole (CID 155357093) is 2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole is c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3cccc4c3sc3ccc(-c5cccc(-c6nc7ccccc7o6)c5)cc34)n2)cc1.

What is the InChIKey of 2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole?

The InChIKey is NAVHVJMGBQUJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4OS2/c1-2-10-27(11-3-1)43-48-44(30-21-23-40-35(26-30)32-14-4-7-19-39(32)52-40)50-45(49-43)34-16-9-15-33-36-25-29(20-22-41(36)53-42(33)34)28-12-8-13-31(24-28)46-47-37-17-5-6-18-38(37)51-46/h1-26H.

What are the key properties of 2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole?

2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 714.88 g/mol, XLogP of 13.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 155357093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).