Chem
J-GLOBAL ID：201007071058782098   Nikkaji number：J2.781.245G

3,3′-[1,3-Phenylenebis(methylenethio)]bis[1-(4-bromobenzoyl)-5,7-dimethyl-2-thia-3b-azacyclopenta[a]indene-8-carboxylic acid ethyl] ester

3,3′-[1,3-フェニレンビス(メチレンチオ)]ビス[1-(4-ブロモベンゾイル)-5,7-ジメチル-2-チア-3b-アザシクロペンタ[a]インデン-8-カルボン酸エチル]
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C52H42Br2N2O6S4
Molecular formula furigana： C52-H42-BR2-N2-O6-S4
Molecular weight： 1078.960
InChI： InChI=1S/C52H42Br2N2O6S4/c1-7-61-49(59)39-37-43(55-23-27(3)20-29(5)41(39)55)51(65-47(37)45(57)33-12-16-35(53)17-13-33)63-25-31-10-9-11-32(22-31)26-64-52-44-38(48(66-52)46(58)34-14-18-36(54)19-15-34)40(50(60)62-8-2)42-30(6)21-28(4)24-56(42)44/h9-24H,7-8,25-26H2,1-6H3
InChI key： XHVXMIPEXSRKMH-UHFFFAOYSA-N
SMILES： CCOC(=O)c1c2c(sc(SCc3cccc(CSc4sc(C(=O)c5ccc(Br)cc5)c5c(C(=O)OCC)c6c(C)cc(C)cn6c45)c3)c2n2cc(C)cc(C)c12)C(=O)c1ccc(Br)cc1
Systematic name  (3)：
  • 3,3′-[1,3-フェニレンビス(メチレンチオ)]ビス[1-(4-ブロモベンゾイル)-5,7-ジメチル-2-チア-3b-アザシクロペンタ[a]インデン-8-カルボン酸エチル]
  • エチル 1-(4-ブロモベンゾイル)-3-({[3-({[1-(4-ブロモベンゾイル)-9-(エトキシカルボニル)-6,8-ジメチルチエノ[3,4-b]インドリジン-3-イル]スルファニル}メチル)フェニル]メチル}スルファニル)-6,8-ジメチルチエノ[3,4-b]インドリジン-9-カルボキシラート
  • ethyl 1-(4-bromobenzoyl)-3-({[3-({[1-(4-bromobenzoyl)-9-(ethoxycarbonyl)-6,8-dimethylthieno[3,4-b]indolizin-3-yl]sulfanyl}methyl)phenyl]methyl}sulfanyl)-6,8-dimethylthieno[3,4-b]indolizine-9-carboxylate
Other name (1)：
  • 3,3′-[1,3-Phenylenebis(methylenethio)]bis[1-(4-bromobenzoyl)-5,7-dimethyl-2-thia-3b-azacyclopenta[a]indene-8-carboxylic acid ethyl] ester
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