4,7-bis(8,8-didodecyl-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

C72H106F2N2O2S5 — CID 88855332

IUPAC4,7-bis(8,8-didodecyl-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)Oc2ccsc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sccc4OC5(CCCCCCCCCCCC)CCCCCCCCCCCC)c4nsnc34)cc21
InChIInChI=1S/C72H106F2N2O2S5/c1-5-9-13-17-21-25-29-33-37-41-47-71(48-42-38-34-30-26-22-18-14-10-6-2)55-53-59(81-67(55)69-57(77-71)45-51-79-69)61-63(73)64(74)62(66-65(61)75-83-76-66)60-54-56-68(82-60)70-58(46-52-80-70)78-72(56,49-43-39-35-31-27-23-19-15-11-7-3)50-44-40-36-32-28-24-20-16-12-8-4/h45-46,51-54H,5-44,47-50H2,1-4H3
InChIKeyPFAJPSDVYKWADG-UHFFFAOYSA-N
MW1229.98 g/mol
LogP27.30
Rot. Bonds46

About 4,7-bis(8,8-didodecyl-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-didodecyl-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 88855332) has the molecular formula C72H106F2N2O2S5 and a molecular weight of 1229.98 g/mol. Its IUPAC name is 4,7-bis(8,8-didodecyl-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-didodecyl-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 CID88855332
Molecular FormulaC72H106F2N2O2S5
Molecular Weight1229.98 g/mol
Exact Mass1228.68
IUPAC Name4,7-bis(8,8-didodecyl-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)Oc2ccsc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sccc4OC5(CCCCCCCCCCCC)CCCCCCCCCCCC)c4nsnc34)cc21
InChIInChI=1S/C72H106F2N2O2S5/c1-5-9-13-17-21-25-29-33-37-41-47-71(48-42-38-34-30-26-22-18-14-10-6-2)55-53-59(81-67(55)69-57(77-71)45-51-79-69)61-63(73)64(74)62(66-65(61)75-83-76-66)60-54-56-68(82-60)70-58(46-52-80-70)78-72(56,49-43-39-35-31-27-23-19-15-11-7-3)50-44-40-36-32-28-24-20-16-12-8-4/h45-46,51-54H,5-44,47-50H2,1-4H3
InChIKeyPFAJPSDVYKWADG-UHFFFAOYSA-N
XLogP27.30
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001229.98
LogP ≤ 527.30
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-didodecyl-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-didodecyl-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-didodecyl-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 88855332) is 4,7-bis(8,8-didodecyl-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-didodecyl-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-didodecyl-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)Oc2ccsc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sccc4OC5(CCCCCCCCCCCC)CCCCCCCCCCCC)c4nsnc34)cc21.
What is the InChIKey of 4,7-bis(8,8-didodecyl-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 PFAJPSDVYKWADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H106F2N2O2S5/c1-5-9-13-17-21-25-29-33-37-41-47-71(48-42-38-34-30-26-22-18-14-10-6-2)55-53-59(81-67(55)69-57(77-71)45-51-79-69)61-63(73)64(74)62(66-65(61)75-83-76-66)60-54-56-68(82-60)70-58(46-52-80-70)78-72(56,49-43-39-35-31-27-23-19-15-11-7-3)50-44-40-36-32-28-24-20-16-12-8-4/h45-46,51-54H,5-44,47-50H2,1-4H3.
What are the key properties of 4,7-bis(8,8-didodecyl-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-didodecyl-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 1229.98 g/mol, XLogP of 27.30, 46 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-didodecyl-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 88855332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).