TETRA POTASSIUM 5,5'-[ETHANE-1,2-DIYLBIS[THIO-1,3,4-THIADIAZOLE-5,2-DIYLDIAZENE-2,1-DIYL(5-AMINO-3-TERT-BUYL-1H-PYRAZOLE-4,1-DIYL)]}DIISOPHTHALATE

/static/temp/default.svg Search structure
Keyword(s): Persistent mobile and Toxic Substances
Molecule Category Free-form

Structure

InChI Key NAFZNOIBTMNQPS-UHFFFAOYSA-J
Smiles C(Sc1nnc(s1)N=Nc1c(C(C)(C)C)nn(c1N)c1cc(C(=O)[O-])cc(C(=O)[O-])c1)CSc1nnc(s1)N=Nc1c(C(C)(C)C)nn(c1N)c1cc(C(=O)[O-])cc(C(=O)[O-])c1
InChI
InChI=1S/C36H36N14O8S4/c1-35(2,3)23-21(25(37)49(47-23)19-11-15(27(51)52)9-16(12-19)28(53)54)39-41-31-43-45-33(61-31)59-7-8-60-34-46-44-32(62-34)42-40-22-24(36(4,5)6)48-50(26(22)38)20-13-17(29(55)56)10-18(14-20)30(57)58/h9-14H,7-8,37-38H2,1-6H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H32N14O8S4
Molecular Weight 916.14
AlogP 2.69
Hydrogen Bond Acceptor 26.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 15.0
Polar Surface Area 349.2
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 849608-59-9
NORMAN SUSDAT
CONTENTS