Chem
J-GLOBAL ID：202007013945722404   Nikkaji number：J3.746.545C

3-(5-{2-[12-(2-{5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-4-(thiophen-2-yl)pyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl}ethynyl)-17-{2-[4-(dimethylamino)phenyl]ethynyl}-7-[2-(4-hexylphenyl)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]ethynyl}thiophen-2-yl)-2,5-bis(2-ethylhexyl)-6-(thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4-dione

3-(5-{2-[12-(2-{5-[2,5-ビス(2-エチルヘキシル)-3,6-ジオキソ-4-(チオフェン-2-イル)ピロロ[3,4-c]ピロール-1-イル]チオフェン-2-イル}エチニル)-17-{2-[4-(ジメチルアミノ)フェニル]エチニル}-7-[2-(4-ヘキシルフェニル)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]エチニル}チオフェン-2-イル)-2,5-ビス(2-エチルヘキシル)-6-(チオフェン-2-イル)ピロロ[3,4-c]ピロール-1,4-ジオン
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： C108H115N9O4S4
Molecular formula furigana： C108-H115-N9-O4-S4
Molecular weight： 1731.410
InChI： InChI=1S/C108H115N9O4S4/c1-12-21-26-27-34-75-37-39-76(40-38-75)43-51-81-85-55-59-89(109-85)83(53-47-79-49-63-95(124-79)103-99-97(105(118)116(103)69-73(19-8)32-24-15-4)101(93-35-28-65-122-93)114(107(99)120)67-71(17-6)30-22-13-2)91-61-57-87(111-91)82(52-44-77-41-45-78(46-42-77)113(10)11)88-58-62-92(112-88)84(90-60-56-86(81)110-90)54-48-80-50-64-96(125-80)104-100-98(106(119)117(104)70-74(20-9)33-25-16-5)102(94-36-29-66-123-94)115(108(100)121)68-72(18-7)31-23-14-3/h28-29,35-42,45-46,49-50,55-66,71-74,109,112H,12-27,30-34,67-70H2,1-11H3/b85-81-,86-81-,87-82-,88-82-,89-83-,90-84-,91-83-,92-84-
InChI key： NRHBHCYUOCWMHV-NMJCOTDWSA-N
SMILES： c1c/c/2=C(/C3=N/C(=C(\c4ccc(/C(=C\5/C=CC(=N5)/C(=c/1\[nH]2)/C#Cc1ccc(cc1)N(C)C)/C#Cc1sc(cc1)c1n(c(=O)c2c(n(c(=O)c12)CC(CCCC)CC)c1sccc1)CC(CCCC)CC)[nH]4)/C#Cc1ccc(cc1)CCCCCC)/C=C3)\C#Cc1sc(cc1)c1n(c(=O)c2c(n(c(=O)c12)CC(CCCC)CC)c1sccc1)CC(CCCC)CC
Systematic name  (3)：
  • 5-[(4-ヘキシルフェニル)エチニル]-15-[[4-(ジメチルアミノ)フェニル]エチニル]-10,20-ビス[[5-[2,5-ビス(2-エチルヘキシル)-3,6-ジオキソ-4-(2-チエニル)-2,3,5,6-テトラヒドロピロロ[3,4-c]ピロール-1-イル]-2-チエニル]エチニル]-21H,23H-ポルフィリン
  • 3-(5-{2-[12-(2-{5-[2,5-ビス(2-エチルヘキシル)-3,6-ジオキソ-4-(チオフェン-2-イル)-2H,3H,5H,6H-ピロロ[3,4-c]ピロール-1-イル]チオフェン-2-イル}エチニル)-17-{2-[4-(ジメチルアミノ)フェニル]エチニル}-7-[2-(4-ヘキシルフェニル)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]エチニル}チオフェン-2-イル)-2,5-ビス(2-エチルヘキシル)-6-(チオフェン-2-イル)-1H,2H,4H,5H-ピロロ[3,4-c]ピロール-1,4-ジオン
  • 3-(5-{2-[12-(2-{5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-4-(thiophen-2-yl)-2H,3H,5H,6H-pyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl}ethynyl)-17-{2-[4-(dimethylamino)phenyl]ethynyl}-7-[2-(4-hexylphenyl)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]ethynyl}thiophen-2-yl)-2,5-bis(2-ethylhexyl)-6-(thiophen-2-yl)-1H,2H,4H,5H-pyrrolo[3,4-c]pyrrole-1,4-dione
Other name (2)：
  • 3-(5-{2-[12-(2-{5-[2,5-ビス(2-エチルヘキシル)-3,6-ジオキソ-4-(チオフェン-2-イル)ピロロ[3,4-c]ピロール-1-イル]チオフェン-2-イル}エチニル)-17-{2-[4-(ジメチルアミノ)フェニル]エチニル}-7-[2-(4-ヘキシルフェニル)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]エチニル}チオフェン-2-イル)-2,5-ビス(2-エチルヘキシル)-6-(チオフェン-2-イル)ピロロ[3,4-c]ピロール-1,4-ジオン
  • 3-(5-{2-[12-(2-{5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-4-(thiophen-2-yl)pyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl}ethynyl)-17-{2-[4-(dimethylamino)phenyl]ethynyl}-7-[2-(4-hexylphenyl)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]ethynyl}thiophen-2-yl)-2,5-bis(2-ethylhexyl)-6-(thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4-dione
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