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817638-44-1 | Propanedinitrile, bis[4-[bis[3,5-bis(trifluoromethyl)phenyl]amino]phenyl]-
CAS No: 817638-44-1 Catalog No: AG0056YN MDL No:
Product Description
Catalog Number:
AG0056YN
Chemical Name:
Propanedinitrile, bis[4-[bis[3,5-bis(trifluoromethyl)phenyl]amino]phenyl]-
CAS Number:
817638-44-1
Molecular Formula:
C47H20F24N4
Molecular Weight:
1096.6502
IUPAC Name:
2,2-bis[4-[N-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)anilino]phenyl]propanedinitrile
InChI:
InChI=1S/C47H20F24N4/c48-40(49,50)25-9-26(41(51,52)53)14-35(13-25)74(36-15-27(42(54,55)56)10-28(16-36)43(57,58)59)33-5-1-23(2-6-33)39(21-72,22-73)24-3-7-34(8-4-24)75(37-17-29(44(60,61)62)11-30(18-37)45(63,64)65)38-19-31(46(66,67)68)12-32(20-38)47(69,70)71/h1-20H
InChI Key:
LJPQPXOKMKBNOZ-UHFFFAOYSA-N
SMILES:
N#CC(c1ccc(cc1)N(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1ccc(cc1)N(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C#N
Properties
Complexity:
1670
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1096.13g/mol
Formal Charge:
0
Heavy Atom Count:
75
Hydrogen Bond Acceptor Count:
28
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
1096.667g/mol
Monoisotopic Mass:
1096.13g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
54.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
16.6
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