Chem
J-GLOBAL ID：200907022517768662   Nikkaji number：J2.733.392C

15,15′-(1,3-Butadiyne-1,4-diyl)bis[5-(1-methyl-1H-imidazole-2-yl)-21H,23H-porphyrin-10,20-dipropionic acid disodium] salt

15,15′-(1,3-ブタジイン-1,4-ジイル)ビス[5-(1-メチル-1H-イミダゾール-2-イル)-21H,23H-ポルフィリン-10,20-ジプロピオン酸ジナトリウム]
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： C64H46N12Na4O8
Molecular formula furigana： C64-H46-N12-NA4-O8
Molecular weight： 1203.107
InChI： InChI=1S/C64H50N12O8.4Na/c1-75-33-31-65-63(75)61-53-23-19-49(71-53)37(7-27-57(77)78)45-15-11-41(67-45)35(42-12-16-46(68-42)38(8-28-58(79)80)50-20-24-54(61)72-50)5-3-4-6-36-43-13-17-47(69-43)39(9-29-59(81)82)51-21-25-55(73-51)62(64-66-32-34-76(64)2)56-26-22-52(74-56)40(10-30-60(83)84)48-18-14-44(36)70-48;;;;/h11-26,31-34,67,69,72,74H,7-10,27-30H2,1-2H3,(H,77,78)(H,79,80)(H,81,82)(H,83,84);;;;/q;4*+1/p-4/b41-35-,42-35-,43-36-,44-36-,45-37-,46-38-,47-39-,48-40-,49-37-,50-38-,51-39-,52-40-,61-53+,61-54+,62-55+,62-56+;;;;
InChI key： ZISQGNICEINNOX-CDPHJOMBSA-J
SMILES： Cn1ccnc1/C/1=c/2\cc/c(=C(/C3=N/C(=C(\c4ccc(/C(=C\5/C=CC1=N5)/CCC(=O)O[Na])[nH]4)/C#CC#C/C/1=c/4\cc/c(=C(/C5=N/C(=C(\c6ccc(/C(=C\7/C=CC1=N7)/CCC(=O)O[Na])[nH]6)/c1nccn1C)/C=C5)\CCC(=O)O[Na])/[nH]4)/C=C3)\CCC(=O)O[Na])/[nH]2
Systematic name  (3)：
  • 15,15′-(1,3-ブタジイン-1,4-ジイル)ビス[5-(1-メチル-1H-イミダゾール-2-イル)-21H,23H-ポルフィリン-10,20-ジプロピオン酸ジナトリウム]
  • ナトリウム 3-[17-(1-メチル-1H-イミダゾール-2-イル)-7-{4-[12-(1-メチル-1H-イミダゾール-2-イル)-7,17-ビス[3-オキソ-3-(ソジオオキシ)プロピル]-21,22,23,24-テトラアザペンタシクロ[16.2.1.13,6.18,11.113,16]テトラコサ-1,3(24),4,6,8,10,12,14,16(22),17,19-ウンデカエン-2-イル]ブタ-1,3-ジイン-1-イル}-12-[3-オキソ-3-(ソジオオキシ)プロピル]-21,22,23,24-テトラアザペンタシクロ[16.2.1.13,6.18,11.113,16]テトラコサ-1,3,5,7,9,11(23),12,14,16,18(21),19-ウンデカエン-2-イル]プロパノアート
  • sodium 3-[17-(1-methyl-1H-imidazol-2-yl)-7-{4-[12-(1-methyl-1H-imidazol-2-yl)-7,17-bis[3-oxo-3-(sodiooxy)propyl]-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]buta-1,3-diyn-1-yl}-12-[3-oxo-3-(sodiooxy)propyl]-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-2-yl]propanoate
Other name (1)：
  • 15,15′-(1,3-Butadiyne-1,4-diyl)bis[5-(1-methyl-1H-imidazole-2-yl)-21H,23H-porphyrin-10,20-dipropionic acid disodium] salt
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