2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzothiazole

C40H22N4S3 — CID 147693086

About 2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzothiazole

2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzothiazole (PubChem CID 147693086) has the molecular formula C40H22N4S3 and a molecular weight of 654.85 g/mol. Its IUPAC name is 2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzothiazole
• PubChem CID: 147693086
• Molecular Formula: C40H22N4S3
• Molecular Weight: 654.85 g/mol
• Exact Mass: 654.10
• IUPAC Name: 2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzothiazole
• SMILES: c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3cccc4sc5ccc(-c6nc7ccccc7s6)cc5c34)n2)cc1
• InChI: InChI=1S/C40H22N4S3/c1-2-9-23(10-3-1)37-42-38(24-17-19-32-28(21-24)26-11-4-6-14-31(26)45-32)44-39(43-37)27-12-8-16-35-36(27)29-22-25(18-20-33(29)46-35)40-41-30-13-5-7-15-34(30)47-40/h1-22H
• InChIKey: GRIRTBFOROLURZ-UHFFFAOYSA-N
• XLogP: 11.89
• TPSA: 51.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.85
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzothiazole?

The IUPAC name of 2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzothiazole (CID 147693086) is 2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzothiazole.

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

The canonical SMILES for 2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzothiazole is c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3cccc4sc5ccc(-c6nc7ccccc7s6)cc5c34)n2)cc1.

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

The InChIKey is GRIRTBFOROLURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4S3/c1-2-9-23(10-3-1)37-42-38(24-17-19-32-28(21-24)26-11-4-6-14-31(26)45-32)44-39(43-37)27-12-8-16-35-36(27)29-22-25(18-20-33(29)46-35)40-41-30-13-5-7-15-34(30)47-40/h1-22H.

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

2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzothiazole has a molecular weight of 654.85 g/mol, XLogP of 11.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 147693086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).