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

C42H26N4S — CID 129085906

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

6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline (PubChem CID 129085906) has the molecular formula C42H26N4S and a molecular weight of 618.77 g/mol. Its IUPAC name is 6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

• Compound Name: 6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
• PubChem CID: 129085906
• Molecular Formula: C42H26N4S
• Molecular Weight: 618.77 g/mol
• Exact Mass: 618.19
• IUPAC Name: 6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6sc7ccccc7c56)c4)cc3)n2)cc1
• InChI: InChI=1S/C42H26N4S/c1-3-12-28(13-4-1)40-44-41(29-14-5-2-6-15-29)46-42(45-40)30-24-22-27(23-25-30)31-16-11-17-32(26-31)38-37-34-19-8-10-21-36(34)47-39(37)33-18-7-9-20-35(33)43-38/h1-26H
• InChIKey: AHFAKCQFYVKRPQ-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.77
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline (CID 129085906) is 6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline.

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

The canonical SMILES for 6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6sc7ccccc7c56)c4)cc3)n2)cc1.

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

The InChIKey is AHFAKCQFYVKRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4S/c1-3-12-28(13-4-1)40-44-41(29-14-5-2-6-15-29)46-42(45-40)30-24-22-27(23-25-30)31-16-11-17-32(26-31)38-37-34-19-8-10-21-36(34)47-39(37)33-18-7-9-20-35(33)43-38/h1-26H.

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

6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 618.77 g/mol, XLogP of 11.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 129085906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).