4,7-bis[4-bromo-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

C84H128Br2F2N2O2S5 — CID 88855333

IUPAC4,7-bis[4-bromo-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)Oc2cc(Br)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(Br)cc4OC5(CCC(C)CCCC(C)CCCC(C)C)CCC(C)CCCC(C)CCCC(C)C)c4nsnc34)cc21
InChIInChI=1S/C84H128Br2F2N2O2S5/c1-53(2)25-17-29-57(9)33-21-37-61(13)41-45-83(46-42-62(14)38-22-34-58(10)30-18-26-54(3)4)65-49-69(93-79(65)81-67(91-83)51-71(85)95-81)73-75(87)76(88)74(78-77(73)89-97-90-78)70-50-66-80(94-70)82-68(52-72(86)96-82)92-84(66,47-43-63(15)39-23-35-59(11)31-19-27-55(5)6)48-44-64(16)40-24-36-60(12)32-20-28-56(7)8/h49-64H,17-48H2,1-16H3
InChIKeyISQGSFREZFOCBJ-UHFFFAOYSA-N
MW1556.10 g/mol
LogP31.78
Rot. Bonds46

About 4,7-bis[4-bromo-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[4-bromo-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 88855333) has the molecular formula C84H128Br2F2N2O2S5 and a molecular weight of 1556.10 g/mol. Its IUPAC name is 4,7-bis[4-bromo-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[4-bromo-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 CID88855333
Molecular FormulaC84H128Br2F2N2O2S5
Molecular Weight1556.10 g/mol
Exact Mass1552.69
IUPAC Name4,7-bis[4-bromo-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)Oc2cc(Br)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(Br)cc4OC5(CCC(C)CCCC(C)CCCC(C)C)CCC(C)CCCC(C)CCCC(C)C)c4nsnc34)cc21
InChIInChI=1S/C84H128Br2F2N2O2S5/c1-53(2)25-17-29-57(9)33-21-37-61(13)41-45-83(46-42-62(14)38-22-34-58(10)30-18-26-54(3)4)65-49-69(93-79(65)81-67(91-83)51-71(85)95-81)73-75(87)76(88)74(78-77(73)89-97-90-78)70-50-66-80(94-70)82-68(52-72(86)96-82)92-84(66,47-43-63(15)39-23-35-59(11)31-19-27-55(5)6)48-44-64(16)40-24-36-60(12)32-20-28-56(7)8/h49-64H,17-48H2,1-16H3
InChIKeyISQGSFREZFOCBJ-UHFFFAOYSA-N
XLogP31.78
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001556.10
LogP ≤ 531.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4,7-bis[4-bromo-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[4-bromo-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[4-bromo-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 88855333) is 4,7-bis[4-bromo-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[4-bromo-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[4-bromo-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)Oc2cc(Br)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(Br)cc4OC5(CCC(C)CCCC(C)CCCC(C)C)CCC(C)CCCC(C)CCCC(C)C)c4nsnc34)cc21.
What is the InChIKey of 4,7-bis[4-bromo-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 ISQGSFREZFOCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H128Br2F2N2O2S5/c1-53(2)25-17-29-57(9)33-21-37-61(13)41-45-83(46-42-62(14)38-22-34-58(10)30-18-26-54(3)4)65-49-69(93-79(65)81-67(91-83)51-71(85)95-81)73-75(87)76(88)74(78-77(73)89-97-90-78)70-50-66-80(94-70)82-68(52-72(86)96-82)92-84(66,47-43-63(15)39-23-35-59(11)31-19-27-55(5)6)48-44-64(16)40-24-36-60(12)32-20-28-56(7)8/h49-64H,17-48H2,1-16H3.
What are the key properties of 4,7-bis[4-bromo-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[4-bromo-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 1556.10 g/mol, XLogP of 31.78, 46 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[4-bromo-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 88855333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).