4-[4-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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 88855346

About 4-[4-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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 88855346) 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-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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: 88855346
• 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-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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: Cc1cc2c(s1)-c1sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6c(F)c(F)c(C)c7nsnc67)cc4OC5(CCC(C)CCCC(C)CCCC(C)C)CCC(C)CCCC(C)CCCC(C)C)c4nsnc34)cc1C(CCC(C)CCCC(C)CCCC(C)C)(CCC(C)CCCC(C)CCCC(C)C)O2
• InChI: InChI=1S/C92H134F4N4O2S6/c1-55(2)27-19-31-59(9)35-23-39-63(13)43-47-91(48-44-64(14)40-24-36-60(10)32-20-28-56(3)4)69-52-73(104-87(69)89-71(101-91)51-67(17)103-89)76-81(95)82(96)77(86-85(76)99-108-100-86)74-53-70-88(105-74)90-72(54-75(106-90)78-80(94)79(93)68(18)83-84(78)98-107-97-83)102-92(70,49-45-65(15)41-25-37-61(11)33-21-29-57(5)6)50-46-66(16)42-26-38-62(12)34-22-30-58(7)8/h51-66H,19-50H2,1-18H3
• InChIKey: IPVVZOSBTVTNFG-UHFFFAOYSA-N
• XLogP: 32.82
• TPSA: 70.02 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 47
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1596.50
LogP ≤ 5	32.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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 88855346) is 4-[4-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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 Cc1cc2c(s1)-c1sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6c(F)c(F)c(C)c7nsnc67)cc4OC5(CCC(C)CCCC(C)CCCC(C)C)CCC(C)CCCC(C)CCCC(C)C)c4nsnc34)cc1C(CCC(C)CCCC(C)CCCC(C)C)(CCC(C)CCCC(C)CCCC(C)C)O2.

What is the InChIKey of 4-[4-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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 IPVVZOSBTVTNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H134F4N4O2S6/c1-55(2)27-19-31-59(9)35-23-39-63(13)43-47-91(48-44-64(14)40-24-36-60(10)32-20-28-56(3)4)69-52-73(104-87(69)89-71(101-91)51-67(17)103-89)76-81(95)82(96)77(86-85(76)99-108-100-86)74-53-70-88(105-74)90-72(54-75(106-90)78-80(94)79(93)68(18)83-84(78)98-107-97-83)102-92(70,49-45-65(15)41-25-37-61(11)33-21-29-57(5)6)50-46-66(16)42-26-38-62(12)34-22-30-58(7)8/h51-66H,19-50H2,1-18H3.

What are the key properties of 4-[4-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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 32.82, 47 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-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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 88855346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).