Chem
J-GLOBAL ID：202007003488756750   Nikkaji number：J3.746.550J

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)-7-[2-(4-hexylphenyl)ethynyl]-17-[2-(4-hexylthiophen-2-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]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)-7-[2-(4-ヘキシルフェニル)エチニル]-17-[2-(4-ヘキシルチオフェン-2-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]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： C110H120N8O4S5
Molecular formula furigana： C110-H120-N8-O4-S5
Molecular weight： 1778.520
InChI： InChI=1S/C110H120N8O4S5/c1-11-21-27-29-37-77-41-43-78(44-42-77)45-51-83-87-55-57-89(111-87)84(52-46-80-49-63-97(126-80)105-101-99(107(119)117(105)70-75(19-9)35-25-15-5)103(95-39-31-65-123-95)115(109(101)121)68-73(17-7)33-23-13-3)91-59-61-93(113-91)86(54-48-82-67-79(72-125-82)38-30-28-22-12-2)94-62-60-92(114-94)85(90-58-56-88(83)112-90)53-47-81-50-64-98(127-81)106-102-100(108(120)118(106)71-76(20-10)36-26-16-6)104(96-40-32-66-124-96)116(110(102)122)69-74(18-8)34-24-14-4/h31-32,39-44,49-50,55-67,72-76,111,114H,11-30,33-38,68-71H2,1-10H3/b87-83-,88-83-,89-84-,90-85-,91-84-,92-85-,93-86-,94-86-
InChI key： KRRGYDYZGCIYCY-QMILJZJVSA-N
SMILES： c1c/c/2=C(/C3=N/C(=C(\c4ccc(/C(=C\5/C=CC(=N5)/C(=c/1\[nH]2)/C#Cc1scc(c1)CCCCCC)/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-ヘキシル-2-チエニル)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)-7-[2-(4-ヘキシルフェニル)エチニル]-17-[2-(4-ヘキシルチオフェン-2-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]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)-7-[2-(4-hexylphenyl)ethynyl]-17-[2-(4-hexylthiophen-2-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]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)-7-[2-(4-ヘキシルフェニル)エチニル]-17-[2-(4-ヘキシルチオフェン-2-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]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)-7-[2-(4-hexylphenyl)ethynyl]-17-[2-(4-hexylthiophen-2-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]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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