4,7-bis(8,8-dioctadecyl-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

C96H154F2N2O2S5 — CID 88855337

IUPAC4,7-bis(8,8-dioctadecyl-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
SMILESCCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)Oc2ccsc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sccc4OC5(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)c4nsnc34)cc21
InChIInChI=1S/C96H154F2N2O2S5/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-71-95(72-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)79-77-83(105-91(79)93-81(101-95)69-75-103-93)85-87(97)88(98)86(90-89(85)99-107-100-90)84-78-80-92(106-84)94-82(70-76-104-94)102-96(80,73-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)74-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h69-70,75-78H,5-68,71-74H2,1-4H3
InChIKeyKXHGGEAKQFDUIG-UHFFFAOYSA-N
MW1566.63 g/mol
LogP36.67
Rot. Bonds70

About 4,7-bis(8,8-dioctadecyl-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

4,7-bis(8,8-dioctadecyl-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 88855337) has the molecular formula C96H154F2N2O2S5 and a molecular weight of 1566.63 g/mol. Its IUPAC name is 4,7-bis(8,8-dioctadecyl-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 Name4,7-bis(8,8-dioctadecyl-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 CID88855337
Molecular FormulaC96H154F2N2O2S5
Molecular Weight1566.63 g/mol
Exact Mass1565.06
IUPAC Name4,7-bis(8,8-dioctadecyl-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
SMILESCCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)Oc2ccsc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sccc4OC5(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)c4nsnc34)cc21
InChIInChI=1S/C96H154F2N2O2S5/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-71-95(72-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)79-77-83(105-91(79)93-81(101-95)69-75-103-93)85-87(97)88(98)86(90-89(85)99-107-100-90)84-78-80-92(106-84)94-82(70-76-104-94)102-96(80,73-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)74-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h69-70,75-78H,5-68,71-74H2,1-4H3
InChIKeyKXHGGEAKQFDUIG-UHFFFAOYSA-N
XLogP36.67
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds70
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001566.63
LogP ≤ 536.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4,7-bis(8,8-dioctadecyl-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

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(8,8-dioctadecyl-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 4,7-bis(8,8-dioctadecyl-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 88855337) is 4,7-bis(8,8-dioctadecyl-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 4,7-bis(8,8-dioctadecyl-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 4,7-bis(8,8-dioctadecyl-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 CCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)Oc2ccsc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sccc4OC5(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)c4nsnc34)cc21.
What is the InChIKey of 4,7-bis(8,8-dioctadecyl-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 KXHGGEAKQFDUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H154F2N2O2S5/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-71-95(72-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)79-77-83(105-91(79)93-81(101-95)69-75-103-93)85-87(97)88(98)86(90-89(85)99-107-100-90)84-78-80-92(106-84)94-82(70-76-104-94)102-96(80,73-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)74-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h69-70,75-78H,5-68,71-74H2,1-4H3.
What are the key properties of 4,7-bis(8,8-dioctadecyl-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?
4,7-bis(8,8-dioctadecyl-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 1566.63 g/mol, XLogP of 36.67, 70 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(8,8-dioctadecyl-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 88855337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).