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

C80H112F2N4O2S6 — CID 88855350

IUPAC4-[8,8-didodecyl-4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-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-benzothiadiazole
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)Oc2cc(C)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6ccc(C)c7nsnc67)cc4OC5(CCCCCCCCCCCC)CCCCCCCCCCCC)c4nsnc34)cc21
InChIInChI=1S/C80H112F2N4O2S6/c1-7-11-15-19-23-27-31-35-39-43-49-79(50-44-40-36-32-28-24-20-16-12-8-2)60-54-65(91-75(60)77-62(87-79)53-58(6)89-77)67-69(81)70(82)68(74-73(67)85-94-86-74)66-55-61-76(92-66)78-63(56-64(90-78)59-48-47-57(5)71-72(59)84-93-83-71)88-80(61,51-45-41-37-33-29-25-21-17-13-9-3)52-46-42-38-34-30-26-22-18-14-10-4/h47-48,53-56H,7-46,49-52H2,1-6H3
InChIKeyCIBBHWJYXXNWQM-UHFFFAOYSA-N
MW1392.20 g/mol
LogP29.59
Rot. Bonds47

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

4-[8,8-didodecyl-4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-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-benzothiadiazole (PubChem CID 88855350) has the molecular formula C80H112F2N4O2S6 and a molecular weight of 1392.20 g/mol. Its IUPAC name is 4-[8,8-didodecyl-4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-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-benzothiadiazole.

Molecular Properties

Compound Name4-[8,8-didodecyl-4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-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-benzothiadiazole
PubChem CID88855350
Molecular FormulaC80H112F2N4O2S6
Molecular Weight1392.20 g/mol
Exact Mass1390.71
IUPAC Name4-[8,8-didodecyl-4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-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-benzothiadiazole
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)Oc2cc(C)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6ccc(C)c7nsnc67)cc4OC5(CCCCCCCCCCCC)CCCCCCCCCCCC)c4nsnc34)cc21
InChIInChI=1S/C80H112F2N4O2S6/c1-7-11-15-19-23-27-31-35-39-43-49-79(50-44-40-36-32-28-24-20-16-12-8-2)60-54-65(91-75(60)77-62(87-79)53-58(6)89-77)67-69(81)70(82)68(74-73(67)85-94-86-74)66-55-61-76(92-66)78-63(56-64(90-78)59-48-47-57(5)71-72(59)84-93-83-71)88-80(61,51-45-41-37-33-29-25-21-17-13-9-3)52-46-42-38-34-30-26-22-18-14-10-4/h47-48,53-56H,7-46,49-52H2,1-6H3
InChIKeyCIBBHWJYXXNWQM-UHFFFAOYSA-N
XLogP29.59
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds47
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001392.20
LogP ≤ 529.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[8,8-didodecyl-4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-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-benzothiadiazole?
The IUPAC name of 4-[8,8-didodecyl-4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-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-benzothiadiazole (CID 88855350) is 4-[8,8-didodecyl-4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-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-benzothiadiazole.
What is the SMILES notation for 4-[8,8-didodecyl-4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-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-benzothiadiazole?
The canonical SMILES for 4-[8,8-didodecyl-4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-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-benzothiadiazole is CCCCCCCCCCCCC1(CCCCCCCCCCCC)Oc2cc(C)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6ccc(C)c7nsnc67)cc4OC5(CCCCCCCCCCCC)CCCCCCCCCCCC)c4nsnc34)cc21.
What is the InChIKey of 4-[8,8-didodecyl-4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-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-benzothiadiazole?
The InChIKey is CIBBHWJYXXNWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H112F2N4O2S6/c1-7-11-15-19-23-27-31-35-39-43-49-79(50-44-40-36-32-28-24-20-16-12-8-2)60-54-65(91-75(60)77-62(87-79)53-58(6)89-77)67-69(81)70(82)68(74-73(67)85-94-86-74)66-55-61-76(92-66)78-63(56-64(90-78)59-48-47-57(5)71-72(59)84-93-83-71)88-80(61,51-45-41-37-33-29-25-21-17-13-9-3)52-46-42-38-34-30-26-22-18-14-10-4/h47-48,53-56H,7-46,49-52H2,1-6H3.
What are the key properties of 4-[8,8-didodecyl-4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-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-benzothiadiazole?
4-[8,8-didodecyl-4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-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-benzothiadiazole has a molecular weight of 1392.20 g/mol, XLogP of 29.59, 47 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8,8-didodecyl-4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-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-benzothiadiazole is sourced from PubChem (CID 88855350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).