4-[4-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole

C92H134F4N4O2S6 — CID 88855351

About 4-[4-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole

4-[4-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole (PubChem CID 88855351) has the molecular formula C92H134F4N4O2S6 and a molecular weight of 1596.50 g/mol. Its IUPAC name is 4-[4-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-[4-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole
• PubChem CID: 88855351
• Molecular Formula: C92H134F4N4O2S6
• Molecular Weight: 1596.50 g/mol
• Exact Mass: 1594.88
• IUPAC Name: 4-[4-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCC)Oc2cc(C)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6c(F)c(F)c(C)c7nsnc67)cc4OC5(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC)c4nsnc34)cc21
• InChI: InChI=1S/C92H134F4N4O2S6/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-91(60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)69-64-73(104-87(69)89-71(101-91)63-67(5)103-89)76-81(95)82(96)77(86-85(76)99-108-100-86)74-65-70-88(105-74)90-72(66-75(106-90)78-80(94)79(93)68(6)83-84(78)98-107-97-83)102-92(70,61-57-53-49-45-41-37-33-29-25-21-17-13-9-3)62-58-54-50-46-42-38-34-30-26-22-18-14-10-4/h63-66H,7-62H2,1-6H3
• InChIKey: GXHVOJUARQSTKN-UHFFFAOYSA-N
• XLogP: 34.55
• TPSA: 70.02 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 59
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1596.50
LogP ≤ 5	34.55
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 4-[4-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole?

The IUPAC name of 4-[4-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole (CID 88855351) is 4-[4-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole.

What is the SMILES notation for 4-[4-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole?

The canonical SMILES for 4-[4-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole is CCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCC)Oc2cc(C)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6c(F)c(F)c(C)c7nsnc67)cc4OC5(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC)c4nsnc34)cc21.

What is the InChIKey of 4-[4-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole?

The InChIKey is GXHVOJUARQSTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H134F4N4O2S6/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-91(60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)69-64-73(104-87(69)89-71(101-91)63-67(5)103-89)76-81(95)82(96)77(86-85(76)99-108-100-86)74-65-70-88(105-74)90-72(66-75(106-90)78-80(94)79(93)68(6)83-84(78)98-107-97-83)102-92(70,61-57-53-49-45-41-37-33-29-25-21-17-13-9-3)62-58-54-50-46-42-38-34-30-26-22-18-14-10-4/h63-66H,7-62H2,1-6H3.

What are the key properties of 4-[4-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole?

4-[4-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole has a molecular weight of 1596.50 g/mol, XLogP of 34.55, 59 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 88855351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).