5,6-didodecoxy-4-[5-[3-(2-ethylhexyl)-5-[7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]-7-(4-fluoro-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole

C70H94F4N4O2S6 — CID 134195810

About 5,6-didodecoxy-4-[5-[3-(2-ethylhexyl)-5-[7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]-7-(4-fluoro-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole

5,6-didodecoxy-4-[5-[3-(2-ethylhexyl)-5-[7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]-7-(4-fluoro-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 134195810) has the molecular formula C70H94F4N4O2S6 and a molecular weight of 1291.94 g/mol. Its IUPAC name is 5,6-didodecoxy-4-[5-[3-(2-ethylhexyl)-5-[7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]-7-(4-fluoro-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 5,6-didodecoxy-4-[5-[3-(2-ethylhexyl)-5-[7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]-7-(4-fluoro-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
• PubChem CID: 134195810
• Molecular Formula: C70H94F4N4O2S6
• Molecular Weight: 1291.94 g/mol
• Exact Mass: 1290.56
• IUPAC Name: 5,6-didodecoxy-4-[5-[3-(2-ethylhexyl)-5-[7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]-7-(4-fluoro-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCCCCCOc1c(OCCCCCCCCCCCC)c(-c2cc(F)c(-c3sc(-c4c(F)c(F)c(-c5cc(CC(CC)CCCC)c(C)s5)c5nsnc45)cc3CC(CC)CCCC)s2)c2nsnc2c1-c1cc(F)c(C)s1
• InChI: InChI=1S/C70H94F4N4O2S6/c1-9-15-19-21-23-25-27-29-31-33-37-79-67-59(55-43-51(71)46(8)82-55)65-66(78-86-77-65)60(68(67)80-38-34-32-30-28-26-24-22-20-16-10-2)56-44-52(72)70(84-56)69-50(40-48(14-6)36-18-12-4)42-54(83-69)58-62(74)61(73)57(63-64(58)76-85-75-63)53-41-49(45(7)81-53)39-47(13-5)35-17-11-3/h41-44,47-48H,9-40H2,1-8H3
• InChIKey: VCRPKKOAGAIZGE-UHFFFAOYSA-N
• XLogP: 25.57
• TPSA: 70.02 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 41
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.94
LogP ≤ 5	25.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,6-didodecoxy-4-[5-[3-(2-ethylhexyl)-5-[7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]-7-(4-fluoro-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?

The IUPAC name of 5,6-didodecoxy-4-[5-[3-(2-ethylhexyl)-5-[7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]-7-(4-fluoro-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 134195810) is 5,6-didodecoxy-4-[5-[3-(2-ethylhexyl)-5-[7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]-7-(4-fluoro-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.

What is the SMILES notation for 5,6-didodecoxy-4-[5-[3-(2-ethylhexyl)-5-[7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]-7-(4-fluoro-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?

The canonical SMILES for 5,6-didodecoxy-4-[5-[3-(2-ethylhexyl)-5-[7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]-7-(4-fluoro-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCCCCCCCOc1c(OCCCCCCCCCCCC)c(-c2cc(F)c(-c3sc(-c4c(F)c(F)c(-c5cc(CC(CC)CCCC)c(C)s5)c5nsnc45)cc3CC(CC)CCCC)s2)c2nsnc2c1-c1cc(F)c(C)s1.

What is the InChIKey of 5,6-didodecoxy-4-[5-[3-(2-ethylhexyl)-5-[7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]-7-(4-fluoro-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?

The InChIKey is VCRPKKOAGAIZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H94F4N4O2S6/c1-9-15-19-21-23-25-27-29-31-33-37-79-67-59(55-43-51(71)46(8)82-55)65-66(78-86-77-65)60(68(67)80-38-34-32-30-28-26-24-22-20-16-10-2)56-44-52(72)70(84-56)69-50(40-48(14-6)36-18-12-4)42-54(83-69)58-62(74)61(73)57(63-64(58)76-85-75-63)53-41-49(45(7)81-53)39-47(13-5)35-17-11-3/h41-44,47-48H,9-40H2,1-8H3.

What are the key properties of 5,6-didodecoxy-4-[5-[3-(2-ethylhexyl)-5-[7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]-7-(4-fluoro-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?

5,6-didodecoxy-4-[5-[3-(2-ethylhexyl)-5-[7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]-7-(4-fluoro-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 1291.94 g/mol, XLogP of 25.57, 41 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-didodecoxy-4-[5-[3-(2-ethylhexyl)-5-[7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]-7-(4-fluoro-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 134195810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).