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

C49H36N4S — CID 166953791

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

5-[3-[3-[4-(4-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 166953791) has the molecular formula C49H36N4S and a molecular weight of 712.92 g/mol. Its IUPAC name is 5-[3-[3-[4-(4-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[3-[3-[4-(4-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 166953791
• Molecular Formula: C49H36N4S
• Molecular Weight: 712.92 g/mol
• Exact Mass: 712.27
• IUPAC Name: 5-[3-[3-[4-(4-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
• SMILES: CCCCc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)c4)c3)n2)cc1
• InChI: InChI=1S/C49H36N4S/c1-2-3-13-32-24-26-34(27-25-32)48-50-47(33-14-5-4-6-15-33)51-49(52-48)37-18-11-16-35(30-37)36-17-12-19-38(31-36)53-42-22-9-7-21-41(42)45-43(53)29-28-40-39-20-8-10-23-44(39)54-46(40)45/h4-12,14-31H,2-3,13H2,1H3
• InChIKey: AKTNAXNQWJXYDH-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.92
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[3-[3-[4-(4-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 166953791) is 5-[3-[3-[4-(4-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole.

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

The canonical SMILES for 5-[3-[3-[4-(4-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole is CCCCc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)c4)c3)n2)cc1.

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

The InChIKey is AKTNAXNQWJXYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N4S/c1-2-3-13-32-24-26-34(27-25-32)48-50-47(33-14-5-4-6-15-33)51-49(52-48)37-18-11-16-35(30-37)36-17-12-19-38(31-36)53-42-22-9-7-21-41(42)45-43(53)29-28-40-39-20-8-10-23-44(39)54-46(40)45/h4-12,14-31H,2-3,13H2,1H3.

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

5-[3-[3-[4-(4-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 712.92 g/mol, XLogP of 13.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[4-(4-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 166953791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).