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Home> Hot Product Listed F   > F5860-4094
144702-57-8 structure

F5860-4094

Iupac Name:2-[4-[[6-(1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile
CAS No.:144702-57-8
Molecular Weight:481.603g/mol
Molecular Formula:C18H19NO4 (isomer)
Names and Identifiers
Synonyms

(1r,3s,5r,7s)-methyl 3-(5-(furan-2-yl)isoxazole-3-carboxamido)adamantane-1-carboxylate AKOS024525634 MOLPORT-009-746-917 sr-01000925801 SR-01000925801-1 VU0526449-1

Inchi
InChI=1S/C32H27N5/c1-3-8-30-36-31-21(2)17-25(32-34-27-11-6-7-12-28(27)35-32)18-29(31)37(30)20-22-13-15-23(16-14-22)26-10-5-4-9-24(26)19-33/h4-7,9-18H,3,8,20H2,1-2H3,(H,34,35)
InChkey
HKEDHWIIAQSSTL-UHFFFAOYSA-N
Canonical Smiles
CCCC1=NC2=C(C=C(C=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C#N)C5=NC6=CC=CC=C6N5)C
Computational chemical data
  • Molecular Weight:481.603g/molg/mol
  • Molecular Formula:C18H19NO4
  • Compound Is Canonicalized:True
  • Exact Mass:481.227
  • Monoisotopic Mass:481.227
  • Complexity:798
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:70.3A^2
  • Heavy Atom Count:37
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB/gAAAAAAAAAAAAAAAAAAAAWLAAAAwYMGAAAAAAFgB/gAAHAAQAAAADAjBHwQz0LfNkACw ByZiZACigC2hEqAJ2SA4dJiI6KLAmZGUIAhokALIyC8QgMAOyAACQAASACCQAASAACQAQAAAAAAA AA==
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