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130755-46-3 | 1H-Pyrazole-3-carbonitrile, 4,4'-dithiobis[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-
CAS No: 130755-46-3 Catalog No: AG000UWI MDL No:
Product Description
Catalog Number:
AG000UWI
Chemical Name:
1H-Pyrazole-3-carbonitrile, 4,4'-dithiobis[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-
CAS Number:
130755-46-3
Molecular Formula:
C22H8Cl4F6N8S2
Molecular Weight:
704.2849
IUPAC Name:
5-amino-4-[[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]disulfanyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
InChI:
InChI=1S/C22H8Cl4F6N8S2/c23-9-1-7(21(27,28)29)2-10(24)15(9)39-19(35)17(13(5-33)37-39)41-42-18-14(6-34)38-40(20(18)36)16-11(25)3-8(4-12(16)26)22(30,31)32/h1-4H,35-36H2
InChI Key:
KYWRZLCFDFEWBI-UHFFFAOYSA-N
SMILES:
N#Cc1nn(c(c1SSc1c(C#N)nn(c1N)c1c(Cl)cc(cc1Cl)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
Properties
Complexity:
971
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
703.894g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
704.272g/mol
Monoisotopic Mass:
701.897g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
186A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.7
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