4,7-bis[8,8-bis(3,7,11-trimethyldodecyl)-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 88855331

IUPAC4,7-bis[8,8-bis(3,7,11-trimethyldodecyl)-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
SMILESCC(C)CCCC(C)CCCC(C)CCC1(CCC(C)CCCC(C)CCCC(C)C)Oc2ccsc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sccc4OC5(CCC(C)CCCC(C)CCCC(C)C)CCC(C)CCCC(C)CCCC(C)C)c4nsnc34)cc21
InChIInChI=1S/C84H130F2N2O2S5/c1-55(2)25-17-29-59(9)33-21-37-63(13)41-47-83(48-42-64(14)38-22-34-60(10)30-18-26-56(3)4)67-53-71(93-79(67)81-69(89-83)45-51-91-81)73-75(85)76(86)74(78-77(73)87-95-88-78)72-54-68-80(94-72)82-70(46-52-92-82)90-84(68,49-43-65(15)39-23-35-61(11)31-19-27-57(5)6)50-44-66(16)40-24-36-62(12)32-20-28-58(7)8/h45-46,51-66H,17-44,47-50H2,1-16H3
InChIKeyOKULPLCGGREYIS-UHFFFAOYSA-N
MW1398.31 g/mol
LogP30.25
Rot. Bonds46

About 4,7-bis[8,8-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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 88855331) has the molecular formula C84H130F2N2O2S5 and a molecular weight of 1398.31 g/mol. Its IUPAC name is 4,7-bis[8,8-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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 CID88855331
Molecular FormulaC84H130F2N2O2S5
Molecular Weight1398.31 g/mol
Exact Mass1396.87
IUPAC Name4,7-bis[8,8-bis(3,7,11-trimethyldodecyl)-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
SMILESCC(C)CCCC(C)CCCC(C)CCC1(CCC(C)CCCC(C)CCCC(C)C)Oc2ccsc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sccc4OC5(CCC(C)CCCC(C)CCCC(C)C)CCC(C)CCCC(C)CCCC(C)C)c4nsnc34)cc21
InChIInChI=1S/C84H130F2N2O2S5/c1-55(2)25-17-29-59(9)33-21-37-63(13)41-47-83(48-42-64(14)38-22-34-60(10)30-18-26-56(3)4)67-53-71(93-79(67)81-69(89-83)45-51-91-81)73-75(85)76(86)74(78-77(73)87-95-88-78)72-54-68-80(94-72)82-70(46-52-92-82)90-84(68,49-43-65(15)39-23-35-61(11)31-19-27-57(5)6)50-44-66(16)40-24-36-62(12)32-20-28-58(7)8/h45-46,51-66H,17-44,47-50H2,1-16H3
InChIKeyOKULPLCGGREYIS-UHFFFAOYSA-N
XLogP30.25
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001398.31
LogP ≤ 530.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4,7-bis[8,8-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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 88855331) is 4,7-bis[8,8-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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 CC(C)CCCC(C)CCCC(C)CCC1(CCC(C)CCCC(C)CCCC(C)C)Oc2ccsc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sccc4OC5(CCC(C)CCCC(C)CCCC(C)C)CCC(C)CCCC(C)CCCC(C)C)c4nsnc34)cc21.
What is the InChIKey of 4,7-bis[8,8-bis(3,7,11-trimethyldodecyl)-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 OKULPLCGGREYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H130F2N2O2S5/c1-55(2)25-17-29-59(9)33-21-37-63(13)41-47-83(48-42-64(14)38-22-34-60(10)30-18-26-56(3)4)67-53-71(93-79(67)81-69(89-83)45-51-91-81)73-75(85)76(86)74(78-77(73)87-95-88-78)72-54-68-80(94-72)82-70(46-52-92-82)90-84(68,49-43-65(15)39-23-35-61(11)31-19-27-57(5)6)50-44-66(16)40-24-36-62(12)32-20-28-58(7)8/h45-46,51-66H,17-44,47-50H2,1-16H3.
What are the key properties of 4,7-bis[8,8-bis(3,7,11-trimethyldodecyl)-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-bis(3,7,11-trimethyldodecyl)-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 30.25, 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-bis(3,7,11-trimethyldodecyl)-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 88855331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).