5-[3-[4-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-4-yl]-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl]phenyl]-2-[6-[4-(2,3-dihydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole

C80H44N8O3S3 — CID 155356552

About 5-[3-[4-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-4-yl]-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl]phenyl]-2-[6-[4-(2,3-dihydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole

5-[3-[4-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-4-yl]-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl]phenyl]-2-[6-[4-(2,3-dihydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole (PubChem CID 155356552) has the molecular formula C80H44N8O3S3 and a molecular weight of 1261.49 g/mol. Its IUPAC name is 5-[3-[4-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-4-yl]-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl]phenyl]-2-[6-[4-(2,3-dihydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 5-[3-[4-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-4-yl]-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl]phenyl]-2-[6-[4-(2,3-dihydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole
• PubChem CID: 155356552
• Molecular Formula: C80H44N8O3S3
• Molecular Weight: 1261.49 g/mol
• Exact Mass: 1260.27
• IUPAC Name: 5-[3-[4-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-4-yl]-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl]phenyl]-2-[6-[4-(2,3-dihydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole
• SMILES: C1=c2oc3ccccc3c2=CCC1c1nc(-c2ccccc2)nc(-c2cccc3c2sc2ccc(-c4nc5cc(-c6cccc(-c7nc(-c8ccc9c(c8)sc8ccccc89)nc(-c8cccc9c8sc8ccc(-c%10nc%11ccccc%11o%10)cc89)n7)c6)ccc5o4)cc23)n1
• InChI: InChI=1S/C80H44N8O3S3/c1-2-13-43(14-3-1)73-83-75(47-27-32-52-51-17-4-7-24-63(51)89-66(52)41-47)87-77(85-73)57-21-11-19-56-60-39-50(31-36-69(60)93-71(56)57)80-82-62-40-45(29-34-65(62)91-80)44-15-10-16-46(37-44)74-84-76(48-28-33-54-53-18-5-9-26-67(53)92-70(54)42-48)88-78(86-74)58-22-12-20-55-59-38-49(30-35-68(59)94-72(55)58)79-81-61-23-6-8-25-64(61)90-79/h1-26,28-42,47H,27H2
• InChIKey: XHRKJUGYNUDVPP-UHFFFAOYSA-N
• XLogP: 20.27
• TPSA: 142.54 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.49
LogP ≤ 5	20.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-4-yl]-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl]phenyl]-2-[6-[4-(2,3-dihydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole?

The IUPAC name of 5-[3-[4-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-4-yl]-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl]phenyl]-2-[6-[4-(2,3-dihydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole (CID 155356552) is 5-[3-[4-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-4-yl]-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl]phenyl]-2-[6-[4-(2,3-dihydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole.

What is the SMILES notation for 5-[3-[4-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-4-yl]-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl]phenyl]-2-[6-[4-(2,3-dihydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole?

The canonical SMILES for 5-[3-[4-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-4-yl]-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl]phenyl]-2-[6-[4-(2,3-dihydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole is C1=c2oc3ccccc3c2=CCC1c1nc(-c2ccccc2)nc(-c2cccc3c2sc2ccc(-c4nc5cc(-c6cccc(-c7nc(-c8ccc9c(c8)sc8ccccc89)nc(-c8cccc9c8sc8ccc(-c%10nc%11ccccc%11o%10)cc89)n7)c6)ccc5o4)cc23)n1.

What is the InChIKey of 5-[3-[4-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-4-yl]-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl]phenyl]-2-[6-[4-(2,3-dihydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole?

The InChIKey is XHRKJUGYNUDVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H44N8O3S3/c1-2-13-43(14-3-1)73-83-75(47-27-32-52-51-17-4-7-24-63(51)89-66(52)41-47)87-77(85-73)57-21-11-19-56-60-39-50(31-36-69(60)93-71(56)57)80-82-62-40-45(29-34-65(62)91-80)44-15-10-16-46(37-44)74-84-76(48-28-33-54-53-18-5-9-26-67(53)92-70(54)42-48)88-78(86-74)58-22-12-20-55-59-38-49(30-35-68(59)94-72(55)58)79-81-61-23-6-8-25-64(61)90-79/h1-26,28-42,47H,27H2.

What are the key properties of 5-[3-[4-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-4-yl]-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl]phenyl]-2-[6-[4-(2,3-dihydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole?

5-[3-[4-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-4-yl]-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl]phenyl]-2-[6-[4-(2,3-dihydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole has a molecular weight of 1261.49 g/mol, XLogP of 20.27, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-4-yl]-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl]phenyl]-2-[6-[4-(2,3-dihydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 155356552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).