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

C35H21N5S2 — CID 176740300

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

2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole (PubChem CID 176740300) has the molecular formula C35H21N5S2 and a molecular weight of 575.72 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
• PubChem CID: 176740300
• Molecular Formula: C35H21N5S2
• Molecular Weight: 575.72 g/mol
• Exact Mass: 575.12
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc5ccccc5s4)cc(-c4nc5ccccc5s4)c3)n2)cc1
• InChI: InChI=1S/C35H21N5S2/c1-3-11-22(12-4-1)31-38-32(23-13-5-2-6-14-23)40-33(39-31)24-19-25(34-36-27-15-7-9-17-29(27)41-34)21-26(20-24)35-37-28-16-8-10-18-30(28)42-35/h1-21H
• InChIKey: LZDMKBPWSXXEKN-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 64.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.72
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole (CID 176740300) is 2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole.

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

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc5ccccc5s4)cc(-c4nc5ccccc5s4)c3)n2)cc1.

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

The InChIKey is LZDMKBPWSXXEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N5S2/c1-3-11-22(12-4-1)31-38-32(23-13-5-2-6-14-23)40-33(39-31)24-19-25(34-36-27-15-7-9-17-29(27)41-34)21-26(20-24)35-37-28-16-8-10-18-30(28)42-35/h1-21H.

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

2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole has a molecular weight of 575.72 g/mol, XLogP of 9.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 176740300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).