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]benzoxazole

C48H28N4OS — CID 171456344

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]benzoxazole

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]benzoxazole (PubChem CID 171456344) has the molecular formula C48H28N4OS and a molecular weight of 708.85 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]benzoxazole.

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]benzoxazole
• PubChem CID: 171456344
• Molecular Formula: C48H28N4OS
• Molecular Weight: 708.85 g/mol
• Exact Mass: 708.20
• 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]benzoxazole
• SMILES: c1ccc(-c2nc3cc4sc5c(-c6nc(-c7ccc8ccccc8c7)nc(-c7cc(-c8ccccc8)c8ccccc8c7)n6)cccc5c4cc3o2)cc1
• InChI: InChI=1S/C48H28N4OS/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)38-21-11-20-37-40-27-42-41(28-43(40)54-44(37)38)49-48(53-42)31-15-5-2-6-16-31/h1-28H
• InChIKey: KULLVUVHMIZJNY-UHFFFAOYSA-N
• XLogP: 13.02
• TPSA: 64.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.85
LogP ≤ 5	13.02
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]benzoxazole?

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]benzoxazole (CID 171456344) 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]benzoxazole.

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]benzoxazole?

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]benzoxazole is c1ccc(-c2nc3cc4sc5c(-c6nc(-c7ccc8ccccc8c7)nc(-c7cc(-c8ccccc8)c8ccccc8c7)n6)cccc5c4cc3o2)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]benzoxazole?

The InChIKey is KULLVUVHMIZJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4OS/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)38-21-11-20-37-40-27-42-41(28-43(40)54-44(37)38)49-48(53-42)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]benzoxazole?

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]benzoxazole has a molecular weight of 708.85 g/mol, XLogP of 13.02, 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]benzoxazole is sourced from PubChem (CID 171456344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).