8-Chloro-6,11-Dihydro-11-(1-((5-Methyl-3-Pyridyl)Methyl)-4-Piperidylidene)-5H-Benzo(5,6)Cyclohepta(1,2-B)Pyridine

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Properties Simple | Detailed

Formula C26H26ClN3
IUPAC Name 8-chloro-11-[1-[(5-methyl-3-pyridyl)methyl]-4-piperidylidene]-5,6-dihydrobenzo[4,5]cyclohepta[1,2-b]pyridine
Molecular Mass 415.958 g·mol−1
Heat of Formation 297.6 ± 16.7 kJ·mol−1
Dipole Moment 1.59 ± 1.08 D
Volume 506.11 Å 3
Surface Area 420.15 Å 2
HOMO Energy -9.04 ± 0.55 eV
LUMO Energy -0.31 ± eV
Point Group Symmetry C1
Synonyms
  • 5h-benzo(5,6)cyclohepta(1,2-b)pyridine, 8-chloro-6,11-dihydro-11-(1-((5-methyl-3-pyridinyl)methyl)-4-piperidinylidene)-
  • rupatadine
CAS Number(s)
  • 158876-82-5
InChIKey WUZYKBABMWJHDL-UHFFFAOYSA-N
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Elements H C N Cl