Chem
J-GLOBAL ID:200907007808907792
Nikkaji number:J2.420.439A
5-[4-(2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphyrin-20-yl)-1,3-butadiynyl]-5′-cyano-4,4′-dihexyl-2,2′-bithiophene
5-[4-(2,3,7,8,12,13,17,18-オクタエチル-21H,23H-ポルフィリン-20-イル)-1,3-ブタジイニル]-5′-シアノ-4,4′-ジヘキシル-2,2′-ビチオフェン
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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:
C61 H73 N5 S2
Molecular formula furigana:
C61-H73-N5-S2
Molecular weight:
940.410
InChI:
InChI=1S/C61H73N5S2/c1-11-21-23-25-29-39-33-57(58-34-40(59(38-62)68-58)30-26-24-22-12-2)67-56(39)32-28-27-31-49-60-47(19-9)45(17-7)54(65-60)36-52-43(15-5)41(13-3)50(63-52)35-51-42(14-4)44(16-6)53(64-51)37-55-46(18-8)48(20-10)61(49)66-55/h33-37,63,66H,11-26,29-30H2,1-10H3/b50-35-,51-35-,52-36-,53-37-,54-36-,55-37-,60-49-,61-49-
InChI key:
CUEPOGTUBIGTOU-HFKLXRORSA-N
SMILES:
CCCCCCc1cc(sc1C#N)c1cc(CCCCCC)c(s1)C#CC#C/C/1=C\2/N=C(/C=c/3\[nH]/c(=C\C4=N/C(=C\c5[nH]c1c(CC)c5CC)/C(=C4CC)CC)/c(CC)c3CC)C(=C2CC)CC
Systematic name (3):
5-[4-(2,3,7,8,12,13,17,18-オクタエチル-21H,23H-ポルフィリン-20-イル)-1,3-ブタジイニル]-5′-シアノ-4,4′-ジヘキシル-2,2′-ビチオフェン
4,4'-ジヘキシル-5'-(4-{4,5,9,10,14,15,19,20-オクタエチル-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}ブタ-1,3-ジイン-1-イル)-[2,2'-ビチオフェン]-5-カルボニトリル
4,4'-dihexyl-5'-(4-{4,5,9,10,14,15,19,20-octaethyl-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}buta-1,3-diyn-1-yl)-[2,2'-bithiophene]-5-carbonitrile
Other name (1):
5-[4-(2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphyrin-20-yl)-1,3-butadiynyl]-5′-cyano-4,4′-dihexyl-2,2′-bithiophene
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