4-(4-{1-[(6-Amino-2-Pyridinyl)Methyl]-5-(2-Chlorophenyl)-1H-Pyrrol-2-Yl}Phenoxy)Butanenitrile

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Formula C26H23ClN4O
IUPAC Name 4-[4-[1-[(6-amino-2-pyridyl)methyl]-5-(2-chlorophenyl)pyrrol-1-ium-2-ylium-2-yl]phenoxy]butanenitrile
Molecular Mass 442.940 g·mol−1
Heat of Formation 274.0 ± 16.7 kJ·mol−1
Dipole Moment 5.31 ± 1.08 D
Volume 525.73 Å 3
Surface Area 433.41 Å 2
HOMO Energy -8.52 ± 0.55 eV
LUMO Energy 2.79 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[4-[1-[(6-amino-2-pyridyl)methyl]-5-(2-chlorophenyl)-2-pyrrolyl]phenoxy]butanenitrile
  • 4-[4-[1-[(6-amino-2-pyridyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]butanenitrile
  • 4-[4-[1-[(6-amino-2-pyridyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]butyronitrile
  • 4-[4-[1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]butanenitrile
InChIKey CERJQPWNRISSQS-UHFFFAOYSA-N
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