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

C72H94F4N4O2S6 — CID 88863097

IUPAC4-[4-[7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole
SMILESCc1cc2c(s1)-c1sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6c(F)c(F)c(C)c7nsnc67)cc4C(CCC(C)CCCC(C)C)(CCC(C)CCCC(C)C)O5)c4nsnc34)cc1C(CCC(C)CCCC(C)C)(CCC(C)CCCC(C)C)O2
InChIInChI=1S/C72H94F4N4O2S6/c1-39(2)19-15-23-43(9)27-31-71(32-28-44(10)24-16-20-40(3)4)49-36-54(84-67(49)69-51(81-71)35-47(13)83-69)57-61(75)62(76)58(66-65(57)79-88-80-66)55-38-52-70(86-55)68-50(37-53(85-68)56-60(74)59(73)48(14)63-64(56)78-87-77-63)72(82-52,33-29-45(11)25-17-21-41(5)6)34-30-46(12)26-18-22-42(7)8/h35-46H,15-34H2,1-14H3
InChIKeyANPXIWFLBWNVAU-UHFFFAOYSA-N
MW1315.96 g/mol
LogP25.60
Rot. Bonds31

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

4-[4-[7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole (PubChem CID 88863097) has the molecular formula C72H94F4N4O2S6 and a molecular weight of 1315.96 g/mol. Its IUPAC name is 4-[4-[7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[4-[7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole
PubChem CID88863097
Molecular FormulaC72H94F4N4O2S6
Molecular Weight1315.96 g/mol
Exact Mass1314.56
IUPAC Name4-[4-[7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole
SMILESCc1cc2c(s1)-c1sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6c(F)c(F)c(C)c7nsnc67)cc4C(CCC(C)CCCC(C)C)(CCC(C)CCCC(C)C)O5)c4nsnc34)cc1C(CCC(C)CCCC(C)C)(CCC(C)CCCC(C)C)O2
InChIInChI=1S/C72H94F4N4O2S6/c1-39(2)19-15-23-43(9)27-31-71(32-28-44(10)24-16-20-40(3)4)49-36-54(84-67(49)69-51(81-71)35-47(13)83-69)57-61(75)62(76)58(66-65(57)79-88-80-66)55-38-52-70(86-55)68-50(37-53(85-68)56-60(74)59(73)48(14)63-64(56)78-87-77-63)72(82-52,33-29-45(11)25-17-21-41(5)6)34-30-46(12)26-18-22-42(7)8/h35-46H,15-34H2,1-14H3
InChIKeyANPXIWFLBWNVAU-UHFFFAOYSA-N
XLogP25.60
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001315.96
LogP ≤ 525.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[4-[7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole (CID 88863097) is 4-[4-[7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[4-[7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[4-[7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole is Cc1cc2c(s1)-c1sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6c(F)c(F)c(C)c7nsnc67)cc4C(CCC(C)CCCC(C)C)(CCC(C)CCCC(C)C)O5)c4nsnc34)cc1C(CCC(C)CCCC(C)C)(CCC(C)CCCC(C)C)O2.
What is the InChIKey of 4-[4-[7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole?
The InChIKey is ANPXIWFLBWNVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H94F4N4O2S6/c1-39(2)19-15-23-43(9)27-31-71(32-28-44(10)24-16-20-40(3)4)49-36-54(84-67(49)69-51(81-71)35-47(13)83-69)57-61(75)62(76)58(66-65(57)79-88-80-66)55-38-52-70(86-55)68-50(37-53(85-68)56-60(74)59(73)48(14)63-64(56)78-87-77-63)72(82-52,33-29-45(11)25-17-21-41(5)6)34-30-46(12)26-18-22-42(7)8/h35-46H,15-34H2,1-14H3.
What are the key properties of 4-[4-[7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole?
4-[4-[7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole has a molecular weight of 1315.96 g/mol, XLogP of 25.60, 31 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 88863097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).