4,7-bis(4-bromo-8,8-dimethyl-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

C28H16Br2F2N2O2S5 — CID 138625560

IUPAC4,7-bis(4-bromo-8,8-dimethyl-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
SMILESCC1(C)Oc2cc(Br)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(Br)cc4OC5(C)C)c4nsnc34)cc21
InChIInChI=1S/C28H16Br2F2N2O2S5/c1-27(2)9-5-13(37-23(9)25-11(35-27)7-15(29)39-25)17-19(31)20(32)18(22-21(17)33-41-34-22)14-6-10-24(38-14)26-12(8-16(30)40-26)36-28(10,3)4/h5-8H,1-4H3
InChIKeyFTWXAZLLJLPBFH-UHFFFAOYSA-N
MW770.59 g/mol
LogP11.66
Rot. Bonds2

About 4,7-bis(4-bromo-8,8-dimethyl-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-dimethyl-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 138625560) has the molecular formula C28H16Br2F2N2O2S5 and a molecular weight of 770.59 g/mol. Its IUPAC name is 4,7-bis(4-bromo-8,8-dimethyl-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-dimethyl-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 CID138625560
Molecular FormulaC28H16Br2F2N2O2S5
Molecular Weight770.59 g/mol
Exact Mass767.82
IUPAC Name4,7-bis(4-bromo-8,8-dimethyl-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
SMILESCC1(C)Oc2cc(Br)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(Br)cc4OC5(C)C)c4nsnc34)cc21
InChIInChI=1S/C28H16Br2F2N2O2S5/c1-27(2)9-5-13(37-23(9)25-11(35-27)7-15(29)39-25)17-19(31)20(32)18(22-21(17)33-41-34-22)14-6-10-24(38-14)26-12(8-16(30)40-26)36-28(10,3)4/h5-8H,1-4H3
InChIKeyFTWXAZLLJLPBFH-UHFFFAOYSA-N
XLogP11.66
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.59
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4,7-bis(4-bromo-8,8-dimethyl-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-dimethyl-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-dimethyl-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 138625560) is 4,7-bis(4-bromo-8,8-dimethyl-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-dimethyl-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-dimethyl-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 CC1(C)Oc2cc(Br)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(Br)cc4OC5(C)C)c4nsnc34)cc21.
What is the InChIKey of 4,7-bis(4-bromo-8,8-dimethyl-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 FTWXAZLLJLPBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16Br2F2N2O2S5/c1-27(2)9-5-13(37-23(9)25-11(35-27)7-15(29)39-25)17-19(31)20(32)18(22-21(17)33-41-34-22)14-6-10-24(38-14)26-12(8-16(30)40-26)36-28(10,3)4/h5-8H,1-4H3.
What are the key properties of 4,7-bis(4-bromo-8,8-dimethyl-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-dimethyl-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 770.59 g/mol, XLogP of 11.66, 2 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-dimethyl-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 138625560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).