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Substance Name: Piperazine, 1-(4,4-bis(4-fluorophenyl)butyl)-4-(8-chloro-10,11-dihydrobenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:2)
RN: 77603-04-4
InChIKey: AAHPAXSGPXAJJG-LVEZLNDCSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C34-H33-Cl-F2-N2-S.2C4-H4-O4

Molecular Weight

  • 807.3069
 
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Names and Synonyms

Synonym

  • VUFB-12,336

Systematic Name

  • Piperazine, 1-(4,4-bis(4-fluorophenyl)butyl)-4-(8-chloro-10,11-dihydrobenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:2)

Registry Numbers

CAS Registry Number

  • 77603-04-4

System Generated Number

  • 0077603044

Molecular Formulas

Molecular Formula

  • C34-H33-Cl-F2-N2-S.2C4-H4-O4

Molecular Formula Fragments

  • C34-H33-Cl-F2-N2-S
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C34H33ClF2N2S.2C4H4O4/c35-27-11-16-34-31(23-27)32(22-26-4-1-2-6-33(26)40-34)39-20-18-38(19-21-39)17-3-5-30(24-7-12-28(36)13-8-24)25-9-14-29(37)15-10-25;2*5-3(6)1-2-4(7)8/h1-2,4,6-16,23,30,32H,3,5,17-22H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+

InChIKey

AAHPAXSGPXAJJG-LVEZLNDCSA-N

Smiles

c1cc2c(cc1)Sc3c(cc(cc3)Cl)C(C2)N4CCN(CC4)CCCC(c5ccc(cc5)F)c6ccc(cc6)F.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 1404mg/kg (1404mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 45, Pg. 3182, 1980.