Chem
J-GLOBAL ID：200907006310802415   Nikkaji number：J2.091.039I

10-(1-Methyl-1H-imidazole-2-yl)-20-[72,122,172-tri-tert-butyl-5,10,15,20-tetraaza-21H,23H-tetrabenzo[b,g,l,q]porphyrin-22-yl]-21H,23H-porphyrin-5,15-bis(propionic acid methyl) ester

10-(1-メチル-1H-イミダゾール-2-イル)-20-[72,122,172-トリ-tert-ブチル-5,10,15,20-テトラアザ-21H,23H-テトラベンゾ[b,g,l,q]ポルフィリン-22-イル]-21H,23H-ポルフィリン-5,15-ビス(プロピオン酸メチル)
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： C76H70N14O4
Molecular formula furigana： C76-H70-N14-O4
Molecular weight： 1243.490
InChI： InChI=1S/C76H70N14O4/c1-74(2,3)40-14-18-44-50(36-40)71-85-66(44)83-69-49-35-39(13-17-43(49)65(82-69)84-70-51-37-41(75(4,5)6)15-19-45(51)67(86-70)88-72-52-38-42(76(7,8)9)16-20-46(52)68(87-71)89-72)63-57-27-23-53(78-57)47(21-31-61(91)93-11)55-25-29-59(80-55)64(73-77-33-34-90(73)10)60-30-26-56(81-60)48(22-32-62(92)94-12)54-24-28-58(63)79-54/h13-20,23-30,33-38,78,81H,21-22,31-32H2,1-12H3,(H2,82,83,84,85,86,87,88,89)/b53-47-,54-48-,55-47-,56-48-,63-57-,63-58-,64-59+,64-60+
InChI key： GAYLWEJJWXKXPC-TXBUJPHPSA-N
SMILES： COC(=O)CC/C/1=c/2\cc/c(=C(/C3=N/C(=C(\c4ccc(/C(=C\5/C=CC1=N5)/c1nccn1C)[nH]4)/CCC(=O)OC)/C=C3)\c1ccc3c4/N=C/5\N=C(/N=c/6\[nH]/c(=N\C7=N/C(=N\c([nH]4)c3c1)/c1ccc(cc71)C(C)(C)C)/c1ccc(cc61)C(C)(C)C)c1ccc(cc51)C(C)(C)C)/[nH]2
Systematic name  (3)：
  • 10-(1-メチル-1H-イミダゾール-2-イル)-20-[72,122,172-トリ-tert-ブチル-5,10,15,20-テトラアザ-21H,23H-テトラベンゾ[b,g,l,q]ポルフィリン-22-イル]-21H,23H-ポルフィリン-5,15-ビス(プロピオン酸メチル)
  • メチル 3-[12-(3-メトキシ-3-オキソプロピル)-7-(1-メチル-1H-イミダゾール-2-イル)-17-{15,24,33-トリ-tert-ブチル-2,11,20,29,37,38,39,40-オクタアザノナシクロ[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]テトラコンタ-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-ノナデカエン-6-イル}-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
  • methyl 3-[12-(3-methoxy-3-oxopropyl)-7-(1-methyl-1H-imidazol-2-yl)-17-{15,24,33-tri-tert-butyl-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl}-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)：
  • 10-(1-Methyl-1H-imidazole-2-yl)-20-[72,122,172-tri-tert-butyl-5,10,15,20-tetraaza-21H,23H-tetrabenzo[b,g,l,q]porphyrin-22-yl]-21H,23H-porphyrin-5,15-bis(propionic acid methyl) ester
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