Chem
J-GLOBAL ID：200907099431101277   Nikkaji number：J2.343.171H

(2E)-7-[5,15-Bis[4-(ethoxycarbonyl)phenyl]-21H,23H-porphyrin-10-ylethynyl]-Δ2,2′-bi[1-thia-1H-phenalene-3(2H)-one]

(2E)-7-[5,15-ビス[4-(エトキシカルボニル)フェニル]-21H,23H-ポルフィリン-10-イルエチニル]-Δ2,2′-ビ[1-チア-1H-フェナレン-3(2H)-オン]
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： C64H40N4O6S2
Molecular formula furigana： C64-H40-N4-O6-S2
Molecular weight： 1025.170
InChI： InChI=1S/C64H40N4O6S2/c1-3-73-63(71)39-18-14-37(15-19-39)56-49-27-24-41(65-49)34-42-25-28-50(66-42)57(38-16-20-40(21-17-38)64(72)74-4-2)52-32-30-48(68-52)44(47-29-31-51(56)67-47)26-22-35-23-33-54-58-43(35)10-7-12-46(58)60(70)62(76-54)61-59(69)45-11-5-8-36-9-6-13-53(75-61)55(36)45/h5-21,23-25,27-34,65,68H,3-4H2,1-2H3/b41-34-,42-34-,47-44-,48-44-,56-49-,56-51-,57-50-,57-52-,62-61+
InChI key： MILYNWQSYZLMRR-LCIPQLMBSA-N
SMILES： CCOC(=O)c1ccc(cc1)/C/1=c/2\cc/c(=C(/C3=N/C(=C(\c4ccc(/C=C\5/C=CC1=N5)[nH]4)/c1ccc(cc1)C(=O)OCC)/C=C3)\C#Cc1ccc3s/c(=c\4/sc5cccc6cccc(c56)c4=O)/c(=O)c4cccc1c34)/[nH]2
Systematic name  (5)：
  • (2E)-7-[5,15-ビス[4-(エトキシカルボニル)フェニル]-21H,23H-ポルフィリン-10-イルエチニル]-Δ2,2′-ビ[1-チア-1H-フェナレン-3(2H)-オン]
  • 4,4′-[10-[[(2E)-Δ2,2′-ビ[3(3H)-オキソ-1-チア-1H-フェナレン]-7-イル]エチニル]-21H,23H-ポルフィリン-5,15-ジイル]ビス(安息香酸エチル)
  • 4,4′-[10-[[(2E)-3,3′-ジオキソ-Δ2,2′(3H,3′H)-ビ[ナフト[1,8-bc]チオピラン]-7-イル]エチニル]-21H,23H-ポルフィリン-5,15-ジイル]二(安息香酸エチル)
  • エチル 4-{12-[4-(エトキシカルボニル)フェニル]-17-(2-{4-オキソ-3-[(3E)-4-オキソ-2-チアトリシクロ[7.3.1.05,13]トリデカ-1(12),5(13),6,8,10-ペンタエン-3-イリデン]-2-チアトリシクロ[7.3.1.05,13]トリデカ-1(12),5,7,9(13),10-ペンタエン-10-イル}エチニル)-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}ベンゾアート
  • ethyl 4-{12-[4-(ethoxycarbonyl)phenyl]-17-(2-{4-oxo-3-[(3E)-4-oxo-2-thiatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-ylidene]-2-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-10-yl}ethynyl)-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}benzoate
Other name (3)：
  • (2E)-7-[5,15-Bis[4-(ethoxycarbonyl)phenyl]-21H,23H-porphyrin-10-ylethynyl]-Δ2,2′-bi[1-thia-1H-phenalene-3(2H)-one]
  • 4,4′-[10-[[(2E)-Δ2,2′-Bi[3(3H)-oxo-1-thia-1H-phenalene]-7-yl]ethynyl]-21H,23H-porphyrin-5,15-diyl]bis(benzoic acid ethyl) ester
  • 4,4′-[10-[[(2E)-3,3′-Dioxo-Δ2,2′(3H,3′H)-bi[naphtho[1,8-bc]thiopyran]-7-yl]ethynyl]-21H,23H-porphyrin-5,15-diyl]di(benzoic acid ethyl) ester
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