8-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole

C48H28N4S2 — CID 171455916

About 8-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole

8-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole (PubChem CID 171455916) has the molecular formula C48H28N4S2 and a molecular weight of 724.91 g/mol. Its IUPAC name is 8-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole.

Molecular Properties

• Compound Name: 8-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole
• PubChem CID: 171455916
• Molecular Formula: C48H28N4S2
• Molecular Weight: 724.91 g/mol
• Exact Mass: 724.18
• IUPAC Name: 8-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole
• SMILES: c1ccc(-c2nc3cc4sc5c(-c6nc(-c7ccc8ccccc8c7)nc(-c7cc(-c8ccccc8)c8ccccc8c7)n6)cccc5c4cc3s2)cc1
• InChI: InChI=1S/C48H28N4S2/c1-3-13-30(14-4-1)39-26-35(25-33-18-9-10-19-36(33)39)46-50-45(34-23-22-29-12-7-8-17-32(29)24-34)51-47(52-46)38-21-11-20-37-40-27-43-41(28-42(40)53-44(37)38)49-48(54-43)31-15-5-2-6-16-31/h1-28H
• InChIKey: SZNYNBYVHBBJEX-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 8-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole?

The IUPAC name of 8-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole (CID 171455916) is 8-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole.

What is the SMILES notation for 8-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole?

The canonical SMILES for 8-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole is c1ccc(-c2nc3cc4sc5c(-c6nc(-c7ccc8ccccc8c7)nc(-c7cc(-c8ccccc8)c8ccccc8c7)n6)cccc5c4cc3s2)cc1.

What is the InChIKey of 8-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole?

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

What are the key properties of 8-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole?

8-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-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 8-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole is sourced from PubChem (CID 171455916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).