4,7-bis[8,8-di(pentadecyl)-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

C84H130F2N2O2S5 — CID 88855335

IUPAC4,7-bis[8,8-di(pentadecyl)-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
SMILESCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCC)Oc2ccsc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sccc4OC5(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC)c4nsnc34)cc21
InChIInChI=1S/C84H130F2N2O2S5/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-59-83(60-54-50-46-42-38-34-30-26-22-18-14-10-6-2)67-65-71(93-79(67)81-69(89-83)57-63-91-81)73-75(85)76(86)74(78-77(73)87-95-88-78)72-66-68-80(94-72)82-70(58-64-92-82)90-84(68,61-55-51-47-43-39-35-31-27-23-19-15-11-7-3)62-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h57-58,63-66H,5-56,59-62H2,1-4H3
InChIKeyOMGCBPIHXXLHOY-UHFFFAOYSA-N
MW1398.31 g/mol
LogP31.98
Rot. Bonds58

About 4,7-bis[8,8-di(pentadecyl)-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-di(pentadecyl)-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 88855335) has the molecular formula C84H130F2N2O2S5 and a molecular weight of 1398.31 g/mol. Its IUPAC name is 4,7-bis[8,8-di(pentadecyl)-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-di(pentadecyl)-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 CID88855335
Molecular FormulaC84H130F2N2O2S5
Molecular Weight1398.31 g/mol
Exact Mass1396.87
IUPAC Name4,7-bis[8,8-di(pentadecyl)-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
SMILESCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCC)Oc2ccsc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sccc4OC5(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC)c4nsnc34)cc21
InChIInChI=1S/C84H130F2N2O2S5/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-59-83(60-54-50-46-42-38-34-30-26-22-18-14-10-6-2)67-65-71(93-79(67)81-69(89-83)57-63-91-81)73-75(85)76(86)74(78-77(73)87-95-88-78)72-66-68-80(94-72)82-70(58-64-92-82)90-84(68,61-55-51-47-43-39-35-31-27-23-19-15-11-7-3)62-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h57-58,63-66H,5-56,59-62H2,1-4H3
InChIKeyOMGCBPIHXXLHOY-UHFFFAOYSA-N
XLogP31.98
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds58
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001398.31
LogP ≤ 531.98
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-di(pentadecyl)-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-di(pentadecyl)-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-di(pentadecyl)-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 88855335) is 4,7-bis[8,8-di(pentadecyl)-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-di(pentadecyl)-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-di(pentadecyl)-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 CCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCC)Oc2ccsc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sccc4OC5(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC)c4nsnc34)cc21.
What is the InChIKey of 4,7-bis[8,8-di(pentadecyl)-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 OMGCBPIHXXLHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H130F2N2O2S5/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-59-83(60-54-50-46-42-38-34-30-26-22-18-14-10-6-2)67-65-71(93-79(67)81-69(89-83)57-63-91-81)73-75(85)76(86)74(78-77(73)87-95-88-78)72-66-68-80(94-72)82-70(58-64-92-82)90-84(68,61-55-51-47-43-39-35-31-27-23-19-15-11-7-3)62-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h57-58,63-66H,5-56,59-62H2,1-4H3.
What are the key properties of 4,7-bis[8,8-di(pentadecyl)-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-di(pentadecyl)-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 1398.31 g/mol, XLogP of 31.98, 58 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-di(pentadecyl)-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 88855335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).