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

C48H28N4OS — CID 171456022

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

5-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole (PubChem CID 171456022) has the molecular formula C48H28N4OS and a molecular weight of 708.85 g/mol. Its IUPAC name is 5-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole.

Molecular Properties

• Compound Name: 5-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
• PubChem CID: 171456022
• Molecular Formula: C48H28N4OS
• Molecular Weight: 708.85 g/mol
• Exact Mass: 708.20
• IUPAC Name: 5-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
• SMILES: c1ccc(-c2nc3cc4c(cc3o2)sc2cccc(-c3nc(-c5ccc6ccccc6c5)nc(-c5cc(-c6ccccc6)c6ccccc6c5)n3)c24)cc1
• InChI: InChI=1S/C48H28N4OS/c1-3-13-30(14-4-1)38-26-35(25-33-18-9-10-19-36(33)38)46-50-45(34-23-22-29-12-7-8-17-32(29)24-34)51-47(52-46)37-20-11-21-42-44(37)39-27-40-41(28-43(39)54-42)53-48(49-40)31-15-5-2-6-16-31/h1-28H
• InChIKey: XMCIQRRPSANTJW-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 5-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole?

The IUPAC name of 5-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole (CID 171456022) is 5-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole.

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

The canonical SMILES for 5-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole is c1ccc(-c2nc3cc4c(cc3o2)sc2cccc(-c3nc(-c5ccc6ccccc6c5)nc(-c5cc(-c6ccccc6)c6ccccc6c5)n3)c24)cc1.

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

The InChIKey is XMCIQRRPSANTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4OS/c1-3-13-30(14-4-1)38-26-35(25-33-18-9-10-19-36(33)38)46-50-45(34-23-22-29-12-7-8-17-32(29)24-34)51-47(52-46)37-20-11-21-42-44(37)39-27-40-41(28-43(39)54-42)53-48(49-40)31-15-5-2-6-16-31/h1-28H.

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

5-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[3,2-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 5-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole is sourced from PubChem (CID 171456022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).