Chem
J-GLOBAL ID：200907023955800710   Nikkaji number：J1.614.903I

3,3′-[Dithiobis[(dodecane-1,12-diyl)imino(3-oxopropane-3,1-diyl)(2,8,12,17-tetramethyl-13,18-diethyl-21H,23H-porphyrin-3,7-diyl)]]bis(propanoic acid methyl) ester

3,3′-[ジチオビス[(ドデカン-1,12-ジイル)イミノ(3-オキソプロパン-3,1-ジイル)(2,8,12,17-テトラメチル-13,18-ジエチル-21H,23H-ポルフィリン-3,7-ジイル)]]ビス(プロパン酸メチル)
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： C94H128N10O6S2
Molecular formula furigana： C94-H128-N10-O6-S2
Molecular weight： 1558.240
InChI： InChI=1S/C94H128N10O6S2/c1-15-67-59(5)75-51-77-65(11)73(41-45-93(107)109-13)89(101-77)57-87-71(63(9)81(103-87)55-85-69(17-3)61(7)79(99-85)53-83(67)97-75)39-43-91(105)95-47-35-31-27-23-19-21-25-29-33-37-49-111-112-50-38-34-30-26-22-20-24-28-32-36-48-96-92(106)44-40-72-64(10)82-56-86-70(18-4)62(8)80(100-86)54-84-68(16-2)60(6)76(98-84)52-78-66(12)74(42-46-94(108)110-14)90(102-78)58-88(72)104-82/h51-58,97-98,103-104H,15-50H2,1-14H3,(H,95,105)(H,96,106)/b75-51-,76-52-,77-51-,78-52-,79-53-,80-54-,81-55-,82-56-,83-53-,84-54-,85-55-,86-56-,87-57-,88-58-,89-57-,90-58-
InChI key： XBGALEBIJAQXAB-RXMWZDDWSA-N
SMILES： CCC1=C(C)C2=N/C/1=C\c1[nH]c(/C=C/3\N=C(/C=c/4\[nH]/c(=C\2)/c(c4C)CC)C(=C3CCC(=O)OC)C)c(c1C)CCC(=O)NCCCCCCCCCCCCSSCCCCCCCCCCCCNC(=O)CCc1c(C)c2/C=C/3\N=C(/C=c/4\[nH]/c(=C\C5=N/C(=C\c1[nH]2)/C(=C5C)CCC(=O)OC)/c(C)c4CC)C(=C3CC)C
Systematic name  (1)：
  • 3,3′-[ジチオビス[(ドデカン-1,12-ジイル)イミノ(3-オキソプロパン-3,1-ジイル)(2,8,12,17-テトラメチル-13,18-ジエチル-21H,23H-ポルフィリン-3,7-ジイル)]]ビス(プロパン酸メチル)
Other name (1)：
  • 3,3′-[Dithiobis[(dodecane-1,12-diyl)imino(3-oxopropane-3,1-diyl)(2,8,12,17-tetramethyl-13,18-diethyl-21H,23H-porphyrin-3,7-diyl)]]bis(propanoic acid methyl) ester
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