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Substance Name: Piperazine, 1-(4,4-bis(4-fluorophenyl)butyl)-4-(8-chloro-3,7-difluoro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:2)
RN: 77795-88-1
InChIKey: KPTIBNUJRAOCFI-LVEZLNDCSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C34-H31-Cl-F4-N2-S.2C4-H4-O4

Molecular Weight

  • 843.2871
 
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Names and Synonyms

Synonym

  • VUFB-12488

Systematic Name

  • Piperazine, 1-(4,4-bis(4-fluorophenyl)butyl)-4-(8-chloro-3,7-difluoro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:2)

Registry Numbers

CAS Registry Number

  • 77795-88-1

System Generated Number

  • 0077795881

Molecular Formulas

Molecular Formula

  • C34-H31-Cl-F4-N2-S.2C4-H4-O4

Molecular Formula Fragments

  • C34-H31-Cl-F4-N2-S
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C34H31ClF4N2S.2C4H4O4/c35-30-20-29-32(18-24-7-12-27(38)19-33(24)42-34(29)21-31(30)39)41-16-14-40(15-17-41)13-1-2-28(22-3-8-25(36)9-4-22)23-5-10-26(37)11-6-23;2*5-3(6)1-2-4(7)8/h3-12,19-21,28,32H,1-2,13-18H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+

InChIKey

KPTIBNUJRAOCFI-LVEZLNDCSA-N

Smiles

c1c(ccc(c1)F)C(c2ccc(cc2)F)CCCN3CCN(CC3)C4c5c(cc(c(c5)Cl)F)Sc6c(ccc(c6)F)C4.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 > 1380mg/kg (1380mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 46, Pg. 141, 1981.