4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C37H23N5S — CID 122628624

About 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 122628624) has the molecular formula C37H23N5S and a molecular weight of 569.69 g/mol. Its IUPAC name is 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 122628624
• Molecular Formula: C37H23N5S
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.17
• IUPAC Name: 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nc(-c5ccccc5)nc5c4sc4ccccc45)c3)n2)cc1
• InChI: InChI=1S/C37H23N5S/c1-4-13-24(14-5-1)34-38-31(33-32(39-34)29-21-10-11-22-30(29)43-33)27-19-12-20-28(23-27)37-41-35(25-15-6-2-7-16-25)40-36(42-37)26-17-8-3-9-18-26/h1-23H
• InChIKey: YQWJRNIEMPXDBH-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 64.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 122628624) is 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

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

The canonical SMILES for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nc(-c5ccccc5)nc5c4sc4ccccc45)c3)n2)cc1.

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

The InChIKey is YQWJRNIEMPXDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N5S/c1-4-13-24(14-5-1)34-38-31(33-32(39-34)29-21-10-11-22-30(29)43-33)27-19-12-20-28(23-27)37-41-35(25-15-6-2-7-16-25)40-36(42-37)26-17-8-3-9-18-26/h1-23H.

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

4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 569.69 g/mol, XLogP of 9.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 122628624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).