1-[4,4-bis(4-fluorophenyl)butyl]-4-[3-chloranyl-2,9-bis(fluoranyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine; (E)-but-2-enedioic acid

Systemtic Name: 1-[4,4-bis(4-fluorophenyl)butyl]-4-[3-chloranyl-2,9-bis(fluoranyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine; (E)-but-2-enedioic acid Openeye Name: 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; fumaric acid CAS Name: 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; (E)-2-butenedioic acid IUPAC Name: 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; (E)-but-2-enedioic acid Traditional Name: 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; fumaric acid Formula: C42H39ClF4N2O8S MolecularWeight: 843.279273

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C4CC5=C(C=C(C=C5)F)SC6=CC(=C(C=C46)Cl)F.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1N(CCN(C1)C2C3=CC(=C(C=C3SC4=C(C2)C=CC(=C4)F)F)Cl)CCCC(C5=CC=C(C=C5)F)C6=CC=C(C=C6)F.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

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+