Chem
J-GLOBAL ID：200907034446175027
Nikkaji number：J2.076.214D
5,5′-[(1,3-Butadiyne-1,4-diyl)bis(3,3′-dihexyl-2,2′-bithiophene-5,5′-diyl)bis(1,3-butadiyne-4,1-diyl)bis(3,3′-dihexyl-2,2′-bithiophene-5,5′-diyl)bis(1,3-butadiyne-4,1-diyl)]bis(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrin)
5,5′-[(1,3-ブタジイン-1,4-ジイル)ビス(3,3′-ジヘキシル-2,2′-ビチオフェン-5,5′-ジイル)ビス(1,3-ブタジイン-4,1-ジイル)ビス(3,3′-ジヘキシル-2,2′-ビチオフェン-5,5′-ジイル)ビス(1,3-ブタジイン-4,1-ジイル)]ビス(2,3,7,8,12,13,17,18-オクタエチル-21H,23H-ポルフィリン)
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
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
Molecular formula： C172H202N8S8
Molecular formula furigana： C172-H202-N8-S8
Molecular weight： 2638.040
InChI：
InChI=1S/C172H202N8S8/c1-25-49-57-65-83-115-101-123(181-165(115)167-117(85-67-59-51-27-3)103-125(183-167)93-75-77-95-127-105-119(87-69-61-53-29-5)169(185-127)171-121(89-71-63-55-31-7)107-129(187-171)97-79-81-99-147-161-143(45-21)139(41-17)157(177-161)111-153-135(37-13)131(33-9)149(173-153)109-150-132(34-10)136(38-14)154(174-150)112-158-140(42-18)144(46-22)162(147)178-158)91-73-74-92-124-102-116(84-66-58-50-26-2)166(182-124)168-118(86-68-60-52-28-4)104-126(184-168)94-76-78-96-128-106-120(88-70-62-54-30-6)170(186-128)172-122(90-72-64-56-32-8)108-130(188-172)98-80-82-100-148-163-145(47-23)141(43-19)159(179-163)113-155-137(39-15)133(35-11)151(175-155)110-152-134(36-12)138(40-16)156(176-152)114-160-142(44-20)146(48-24)164(148)180-160/h101-114,173,175,178,180H,25-72,83-90H2,1-24H3/b149-109-,150-109-,151-110-,152-110-,153-111-,154-112-,155-113-,156-114-,157-111-,158-112-,159-113-,160-114-,161-147-,162-147-,163-148-,164-148-
InChI key：
PUUIFBVHGIJHJB-YDSIIXEJSA-N
SMILES：
CCCCCCc1cc(sc1c1sc(cc1CCCCCC)C#CC#Cc1cc(CCCCCC)c(s1)c1sc(cc1CCCCCC)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)C#CC#Cc1cc(CCCCCC)c(s1)c1sc(cc1CCCCCC)C#CC#Cc1cc(CCCCCC)c(s1)c1sc(cc1CCCCCC)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)：
- 5,5′-[(1,3-ブタジイン-1,4-ジイル)ビス(3,3′-ジヘキシル-2,2′-ビチオフェン-5,5′-ジイル)ビス(1,3-ブタジイン-4,1-ジイル)ビス(3,3′-ジヘキシル-2,2′-ビチオフェン-5,5′-ジイル)ビス(1,3-ブタジイン-4,1-ジイル)]ビス(2,3,7,8,12,13,17,18-オクタエチル-21H,23H-ポルフィリン)
- 2-{4-[5'-(4-{5'-[4-(5'-{4-[3,3'-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-イル]ブタ-1,3-ジイン-1-イル}-3,3'-ジヘキシル-[2,2'-ビチオフェン]-5-イル)ブタ-1,3-ジイン-1-イル]-3,3'-ジヘキシル-[2,2'-ビチオフェン]-5-イル}ブタ-1,3-ジイン-1-イル)-3,3'-ジヘキシル-[2,2'-ビチオフェン]-5-イル]ブタ-1,3-ジイン-1-イル}-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-{4-[5'-(4-{5'-[4-(5'-{4-[3,3'-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'-bithiophen]-5-yl]buta-1,3-diyn-1-yl}-3,3'-dihexyl-[2,2'-bithiophen]-5-yl)buta-1,3-diyn-1-yl]-3,3'-dihexyl-[2,2'-bithiophen]-5-yl}buta-1,3-diyn-1-yl)-3,3'-dihexyl-[2,2'-bithiophen]-5-yl]buta-1,3-diyn-1-yl}-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-undecaene
- 5,5′-[(1,3-Butadiyne-1,4-diyl)bis(3,3′-dihexyl-2,2′-bithiophene-5,5′-diyl)bis(1,3-butadiyne-4,1-diyl)bis(3,3′-dihexyl-2,2′-bithiophene-5,5′-diyl)bis(1,3-butadiyne-4,1-diyl)]bis(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrin)
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