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

C80H110F4N4O2S6 — CID 88855348

IUPAC4-[11-[7-(8,8-didodecyl-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-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)Oc2cc(C)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6c(F)c(F)c(C)c7nsnc67)cc4OC5(CCCCCCCCCCCC)CCCCCCCCCCCC)c4nsnc34)cc21
InChIInChI=1S/C80H110F4N4O2S6/c1-7-11-15-19-23-27-31-35-39-43-47-79(48-44-40-36-32-28-24-20-16-12-8-2)57-52-61(92-75(57)77-59(89-79)51-55(5)91-77)64-69(83)70(84)65(74-73(64)87-96-88-74)62-53-58-76(93-62)78-60(54-63(94-78)66-68(82)67(81)56(6)71-72(66)86-95-85-71)90-80(58,49-45-41-37-33-29-25-21-17-13-9-3)50-46-42-38-34-30-26-22-18-14-10-4/h51-54H,7-50H2,1-6H3
InChIKeyQFATXEBYUMZFCE-UHFFFAOYSA-N
MW1428.18 g/mol
LogP29.87
Rot. Bonds47

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

4-[11-[7-(8,8-didodecyl-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-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole (PubChem CID 88855348) has the molecular formula C80H110F4N4O2S6 and a molecular weight of 1428.18 g/mol. Its IUPAC name is 4-[11-[7-(8,8-didodecyl-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-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[11-[7-(8,8-didodecyl-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-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole
PubChem CID88855348
Molecular FormulaC80H110F4N4O2S6
Molecular Weight1428.18 g/mol
Exact Mass1426.69
IUPAC Name4-[11-[7-(8,8-didodecyl-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-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)Oc2cc(C)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6c(F)c(F)c(C)c7nsnc67)cc4OC5(CCCCCCCCCCCC)CCCCCCCCCCCC)c4nsnc34)cc21
InChIInChI=1S/C80H110F4N4O2S6/c1-7-11-15-19-23-27-31-35-39-43-47-79(48-44-40-36-32-28-24-20-16-12-8-2)57-52-61(92-75(57)77-59(89-79)51-55(5)91-77)64-69(83)70(84)65(74-73(64)87-96-88-74)62-53-58-76(93-62)78-60(54-63(94-78)66-68(82)67(81)56(6)71-72(66)86-95-85-71)90-80(58,49-45-41-37-33-29-25-21-17-13-9-3)50-46-42-38-34-30-26-22-18-14-10-4/h51-54H,7-50H2,1-6H3
InChIKeyQFATXEBYUMZFCE-UHFFFAOYSA-N
XLogP29.87
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds47
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001428.18
LogP ≤ 529.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[11-[7-(8,8-didodecyl-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-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-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-[11-[7-(8,8-didodecyl-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-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[11-[7-(8,8-didodecyl-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-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole (CID 88855348) is 4-[11-[7-(8,8-didodecyl-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-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[11-[7-(8,8-didodecyl-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-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[11-[7-(8,8-didodecyl-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-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole is CCCCCCCCCCCCC1(CCCCCCCCCCCC)Oc2cc(C)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6c(F)c(F)c(C)c7nsnc67)cc4OC5(CCCCCCCCCCCC)CCCCCCCCCCCC)c4nsnc34)cc21.
What is the InChIKey of 4-[11-[7-(8,8-didodecyl-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-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole?
The InChIKey is QFATXEBYUMZFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H110F4N4O2S6/c1-7-11-15-19-23-27-31-35-39-43-47-79(48-44-40-36-32-28-24-20-16-12-8-2)57-52-61(92-75(57)77-59(89-79)51-55(5)91-77)64-69(83)70(84)65(74-73(64)87-96-88-74)62-53-58-76(93-62)78-60(54-63(94-78)66-68(82)67(81)56(6)71-72(66)86-95-85-71)90-80(58,49-45-41-37-33-29-25-21-17-13-9-3)50-46-42-38-34-30-26-22-18-14-10-4/h51-54H,7-50H2,1-6H3.
What are the key properties of 4-[11-[7-(8,8-didodecyl-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-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole?
4-[11-[7-(8,8-didodecyl-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-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole has a molecular weight of 1428.18 g/mol, XLogP of 29.87, 47 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[11-[7-(8,8-didodecyl-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-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 88855348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).