Chem
J-GLOBAL ID：200907080055460055   Nikkaji number：J1.090.591E

6,18-Ditosyl-3,20:9,15-bis(pyridine-2,6-diylbismethylene)-3,6,9,15,18,21,27,28-octaazatricyclo[21.3.1.110,14]octacosa-1(27),10,12,14(28),23,25-hexene

6,18-ジトシル-3,20:9,15-ビス(ピリジン-2,6-ジイルビスメチレン)-3,6,9,15,18,21,27,28-オクタアザトリシクロ[21.3.1.110,14]オクタコサ-1(27),10,12,14(28),23,25-ヘキサエン
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： C48H54N10O4S2
Molecular formula furigana： C48-H54-N10-O4-S2
Molecular weight： 899.150
InChI： InChI=1S/C48H54N10O4S2/c1-36-15-19-45(20-16-36)63(59,60)57-26-23-54-31-40-9-3-7-38(50-40)29-44(49-30-39-8-4-10-41(32-54)51-39)35-58(64(61,62)46-21-17-37(2)18-22-46)28-25-56-34-43-12-5-11-42(52-43)33-55(24-27-57)47-13-6-14-48(56)53-47/h3-22,44,49H,23-35H2,1-2H3
InChI key： IOKZODLFHYKZJU-UHFFFAOYSA-N
SMILES： Cc1ccc(cc1)S(=O)(=O)N1CCN2Cc3cccc(CNC(CN(CCN4Cc5cccc(CN(CC1)c1cccc4n1)n5)S(=O)(=O)c1ccc(C)cc1)Cc1cccc(C2)n1)n3
Systematic name  (3)：
  • 6,18-ジトシル-3,20:9,15-ビス(ピリジン-2,6-ジイルビスメチレン)-3,6,9,15,18,21,27,28-オクタアザトリシクロ[21.3.1.110,14]オクタコサ-1(27),10,12,14(28),23,25-ヘキサエン
  • 3,17-ビス(4-メチルベンゼンスルホニル)-3,6,14,17,20,28,36,37,43,44-デカアザヘプタシクロ[18.8.7.56,14.18,12.122,26.130,34.138,42]テトラテトラコンタ-8,10,12(43),22,24,26(37),30,32,34(36),38,40,42(44)-ドデカエン
  • 3,17-bis(4-methylbenzenesulfonyl)-3,6,14,17,20,28,36,37,43,44-decaazaheptacyclo[18.8.7.56,14.18,12.122,26.130,34.138,42]tetratetraconta-8,10,12(43),22,24,26(37),30,32,34(36),38,40,42(44)-dodecaene
Other name (1)：
  • 6,18-Ditosyl-3,20:9,15-bis(pyridine-2,6-diylbismethylene)-3,6,9,15,18,21,27,28-octaazatricyclo[21.3.1.110,14]octacosa-1(27),10,12,14(28),23,25-hexene
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