Chem
J-GLOBAL ID：200907048168337291
Nikkaji number：J1.511.525D
5,5′-[(3,3′-Dihexyl-2,2′-bithiophene-5,5′-diyl)bis[(1,3-butadiene-1,4-diyl)(3,3′-dihexyl-2,2′-bithiophene-5,5′-diyl)(1,3-butadiene-1,4-diyl)]]bis(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrin)
5,5′-[(3,3′-ジヘキシル-2,2′-ビチオフェン-5,5′-ジイル)ビス[(1,3-ブタジエン-1,4-ジイル)(3,3′-ジヘキシル-2,2′-ビチオフェン-5,5′-ジイル)(1,3-ブタジエン-1,4-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： C148H190N8S6
Molecular formula furigana： C148-H190-N8-S6
Molecular weight： 2273.560
InChI：
InChI=1S/C148H190N8S6/c1-23-45-51-57-71-97-85-103(77-63-65-79-105-87-99(73-59-53-47-25-3)145(159-105)147-101(75-61-55-49-27-5)89-107(161-147)81-67-69-83-125-139-121(41-19)117(37-15)135(153-139)93-131-113(33-11)109(29-7)127(149-131)91-128-110(30-8)114(34-12)132(150-128)94-136-118(38-16)122(42-20)140(125)154-136)157-143(97)144-98(72-58-52-46-24-2)86-104(158-144)78-64-66-80-106-88-100(74-60-54-48-26-4)146(160-106)148-102(76-62-56-50-28-6)90-108(162-148)82-68-70-84-126-141-123(43-21)119(39-17)137(155-141)95-133-115(35-13)111(31-9)129(151-133)92-130-112(32-10)116(36-14)134(152-130)96-138-120(40-18)124(44-22)142(126)156-138/h63-70,77-96,149,151,154,156H,23-62,71-76H2,1-22H3/b77-63?,78-64?,79-65?,80-66?,81-67?,82-68?,83-69?,84-70?,127-91-,128-91-,129-92-,130-92-,131-93-,132-94-,133-95-,134-96-,135-93-,136-94-,137-95-,138-96-,139-125-,140-125-,141-126-,142-126-
InChI key：
WDILUYBXDDXXPN-XBYVSYMLSA-N
SMILES：
CCCCCCc1cc(C=CC=Cc2cc(CCCCCC)c(s2)c2sc(C=CC=C/C/3=C\4/N=C(/C=c/5\[nH]/c(=C\C6=N/C(=C\c7[nH]c3c(CC)c7CC)/C(=C6CC)CC)/c(CC)c5CC)C(=C4CC)CC)cc2CCCCCC)sc1c1sc(C=CC=Cc2cc(CCCCCC)c(s2)c2sc(C=CC=C/C/3=C\4/N=C(/C=c/5\[nH]/c(=C\C6=N/C(=C\c7[nH]c3c(CC)c7CC)/C(=C6CC)CC)/c(CC)c5CC)C(=C4CC)CC)cc2CCCCCC)cc1CCCCCC
Systematic name (3)：
- 5,5′-[(3,3′-ジヘキシル-2,2′-ビチオフェン-5,5′-ジイル)ビス[(1,3-ブタジエン-1,4-ジイル)(3,3′-ジヘキシル-2,2′-ビチオフェン-5,5′-ジイル)(1,3-ブタジエン-1,4-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-[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-ジエン-1-イル)-[2,2'-ビチオフェン]-5-イル]ブタ-1,3-ジエン-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-ジエン-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-ジエン-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-[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-dien-1-yl)-[2,2'-bithiophen]-5-yl]buta-1,3-dien-1-yl}-3,3'-dihexyl-[2,2'-bithiophen]-5-yl)buta-1,3-dien-1-yl]-3,3'-dihexyl-[2,2'-bithiophen]-5-yl}buta-1,3-dien-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′-[(3,3′-Dihexyl-2,2′-bithiophene-5,5′-diyl)bis[(1,3-butadiene-1,4-diyl)(3,3′-dihexyl-2,2′-bithiophene-5,5′-diyl)(1,3-butadiene-1,4-diyl)]]bis(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrin)
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