Basic information
- CAS
77795-71-2- Standard SMILES
Fc1ccc(CCN2CCN(C3Cc4ccc(F)cc4Sc4ccc(Cl)cc43)CC2)cc1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O- InChIKey
XNKGCNCNLRLPFY-LVEZLNDCSA-N- Molecular formula
- C34H33ClF2N2O8S
- Average molar mass
- 703.1 g/mol
- Monoisotopic mass
- 702.1614212
Names & identifiers
- Preferred name
- Piperazine, 1-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-4-(2-(4-fluorophenyl)ethyl)-, (Z)-2-butenedioate (1:2)
- IUPAC
- bis((E)-but-2-enedioic acid);1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine
Names & synonyms
Piperazine, 1-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-4-(2-(4-fluorophenyl)ethyl)-, (Z)-2-butenedioate (1:2)77795-71-2RefChem:1095912VUFB-12431
Database identifiers
- CAS
77795-71-2- PubChem CID
- 6447553
Properties
Computed structural properties
- Topological polar surface area
- 181 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 8
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 715
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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