5-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole

C48H28N4S2 — CID 171455522

About 5-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole

5-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole (PubChem CID 171455522) has the molecular formula C48H28N4S2 and a molecular weight of 724.91 g/mol. Its IUPAC name is 5-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole.

Molecular Properties

• Compound Name: 5-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole
• PubChem CID: 171455522
• Molecular Formula: C48H28N4S2
• Molecular Weight: 724.91 g/mol
• Exact Mass: 724.18
• IUPAC Name: 5-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole
• SMILES: c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3cc(-c4cccc5sc6cc7nc(-c8ccccc8)sc7cc6c45)cc4ccccc34)n2)cc1
• InChI: InChI=1S/C48H28N4S2/c1-3-13-30(14-4-1)45-50-46(34-23-22-29-12-7-8-17-32(29)24-34)52-47(51-45)38-26-35(25-33-18-9-10-19-36(33)38)37-20-11-21-41-44(37)39-27-43-40(28-42(39)53-41)49-48(54-43)31-15-5-2-6-16-31/h1-28H
• InChIKey: WWCSUQIOKXAGAQ-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.91
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole (CID 171455522) is 5-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole.

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

The canonical SMILES for 5-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole is c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3cc(-c4cccc5sc6cc7nc(-c8ccccc8)sc7cc6c45)cc4ccccc34)n2)cc1.

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

The InChIKey is WWCSUQIOKXAGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4S2/c1-3-13-30(14-4-1)45-50-46(34-23-22-29-12-7-8-17-32(29)24-34)52-47(51-45)38-26-35(25-33-18-9-10-19-36(33)38)37-20-11-21-41-44(37)39-27-43-40(28-42(39)53-41)49-48(54-43)31-15-5-2-6-16-31/h1-28H.

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

5-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole has a molecular weight of 724.91 g/mol, XLogP of 13.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole is sourced from PubChem (CID 171455522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).