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137993-01-2 | Benzenaminium, N,N'-3,5-cyclohexadiene-1,2-diylidenebis[4-[bis(trifluoromethyl)amino]-N-[4-[bis(trifluoromethyl)amino]phenyl]-, diperchlorate (9CI)
CAS No: 137993-01-2 Catalog No: AG0017SI MDL No:
Product Description
Catalog Number:
AG0017SI
Chemical Name:
Benzenaminium, N,N'-3,5-cyclohexadiene-1,2-diylidenebis[4-[bis(trifluoromethyl)amino]-N-[4-[bis(trifluoromethyl)amino]phenyl]-, diperchlorate (9CI)
CAS Number:
137993-01-2
Molecular Formula:
C38H20Cl2F24N6O8
Molecular Weight:
1215.4685
IUPAC Name:
[2-[4-[bis(trifluoromethyl)amino]-N-[4-[bis(trifluoromethyl)amino]phenyl]anilino]phenyl]-[4-[bis(trifluoromethyl)amino]phenyl]-[4-[bis(trifluoromethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;diperchlorate
InChI:
InChI=1S/C38H20F24N6.2ClHO4/c39-31(40,41)65(32(42,43)44)25-13-5-21(6-14-25)63(22-7-15-26(16-8-22)66(33(45,46)47)34(48,49)50)29-3-1-2-4-30(29)64(23-9-17-27(18-10-23)67(35(51,52)53)36(54,55)56)24-11-19-28(20-12-24)68(37(57,58)59)38(60,61)62;2*2-1(3,4)5/h1-20H;2*(H,2,3,4,5)/q+2;;/p-2
InChI Key:
OUMBTVJQTQPEEH-UHFFFAOYSA-L
SMILES:
FC(N(C(F)(F)F)c1ccc(cc1)[N+](=C1C=CC=CC1=[N+](c1ccc(cc1)N(C(F)(F)F)C(F)(F)F)c1ccc(cc1)N(C(F)(F)F)C(F)(F)F)c1ccc(cc1)N(C(F)(F)F)C(F)(F)F)(F)F.[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O
Properties
Complexity:
1600
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1214.034g/mol
Formal Charge:
0
Heavy Atom Count:
78
Hydrogen Bond Acceptor Count:
36
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
1215.474g/mol
Monoisotopic Mass:
1214.034g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
168A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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