• 
  [Synonyms]
  NCI60_034109
  [Structure]
  
  
  
  [ Properties Computed from Structure]
  

  Molecular Weight	555.62906 [g/mol]
  Molecular Formula	C33H29N7O2
  XLogP	3.9
  H-Bond Donor	0
  H-Bond Acceptor	7
  Rotatable Bond Count	9
  Exact Mass	555.238273
  MonoIsotopic Mass	555.238273
  Topological Polar Surface Area	107
  Heavy Atom Count	42
  Formal Charge	0
  Complexity	1190
  Isotope Atom Count	0
  Defined Atom StereoCenter Count	0
  Undefined Atom StereoCenter Count	0
  Defined Bond StereoCenter Count	0
  Undefined Bond StereoCenter Count	1
  Covalently-Bonded Unit Count	1

  
  [ Descriptors Computed from Structure]
  IUPAC Name: 3-[2-cyanoethyl-[4-[[1-(1,
  5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-oxo-2-phenylimidazol-4-ylidene]
  methyl]phenyl]amino]propanenitrile
  Canonical SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N3C(=NC(=CC4=CC=C(C=C4)N(CCC#N)CCC#N)C3=O)
  C5=CC=CC=C5
  InChI: InChI=1/C33H29N7O2/c1-24-30(33(42)40(37(24)2)28-13-7-4-8-14-28)39-31(26-
  11-5-3-6-12-26)36-29(32(39)41)23-25-15-17-27(18-16-25)38(21-9-19-34)22-
  10-20-35/h3-8,11-18,23H,9-10,21-22H2,1-2H3