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87840-90-2 | 1H-Pyrrole, 2,3,4,5-tetrakis[(trifluoromethyl)thio]-, compd. with pyridine(1:1)
CAS No: 87840-90-2 Catalog No: AG004JKH MDL No:
Product Description
Catalog Number:
AG004JKH
Chemical Name:
1H-Pyrrole, 2,3,4,5-tetrakis[(trifluoromethyl)thio]-, compd. with pyridine(1:1)
CAS Number:
87840-90-2
Molecular Formula:
C13H6F12N2S4
Molecular Weight:
546.4410
IUPAC Name:
pyridine;2,3,4,5-tetrakis(trifluoromethylsulfanyl)-1H-pyrrole
InChI:
InChI=1S/C8HF12NS4.C5H5N/c9-5(10,11)22-1-2(23-6(12,13)14)4(25-8(18,19)20)21-3(1)24-7(15,16)17;1-2-4-6-5-3-1/h21H;1-5H
InChI Key:
VNEHSAZFUTWMCK-UHFFFAOYSA-N
SMILES:
c1cccnc1.FC(Sc1[nH]c(c(c1SC(F)(F)F)SC(F)(F)F)SC(F)(F)F)(F)F
Properties
Complexity:
433
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
545.922g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
17
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
546.426g/mol
Monoisotopic Mass:
545.922g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
130A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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