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2,2''-Diethyl-4,2':4',2''-bis[1,1-epoxydi(ethylidene]]ter[1,3,5,8-tetramethyl-6,7-bis(methoxycarbonylethyl)porphyrin] .beta. isomer

View entire compound with spectra: 2 MS (GC)

2,2''-Diethyl-4,2':4',2''-bis[1,1-epoxydi(ethylidene]]ter[1,3,5,8-tetramethyl-6,7-bis(methoxycarbonylethyl)porphyrin] .beta. isomer
SpectraBase Compound ID CkA43y5FHoB
InChI InChI=1S/C108H122N12O14/c1-21-67-55(3)79-43-80-57(5)69(23-29-103(121)127-15)97(113-80)53-101-73(27-33-107(125)131-19)61(9)88(119-101)49-95-77(65(13)87(116-95)47-91(67)109-79)37-41-134-40-36-76-64(12)84-45-82-59(7)71(25-31-105(123)129-17)99(115-82)54-102-74(28-34-108(126)132-20)62(10)89(120-102)50-96-78(66(14)90(117-96)51-94(76)112-84)38-42-133-39-35-75-63(11)83-44-81-58(6)70(24-30-104(122)128-16)98(114-81)52-100-72(26-32-106(124)130-18)60(8)86(118-100)46-92-68(22-2)56(4)85(110-92)48-93(75)111-83/h43-54,109,111-112,118-120H,21-42H2,1-20H3/b79-43-,80-43-,81-44-,82-45-,83-44-,84-45-,85-48-,86-46-,87-47-,88-49-,89-50-,90-51-,91-47-,92-46-,93-48-,94-51-,95-49-,96-50-,97-53-,98-52-,99-54-,100-52-,101-53-,102-54-
InChIKey LPWMIPCKFSDDLO-CPAUDUPFSA-N
Mol Weight 1812.2 g/mol
Molecular Formula C108H122N12O14
Exact Mass 1810.920347 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 8UsQCOvh8NR
Name 2,2''-Diethyl-4,2':4',2''-bis[1,1-epoxydi(ethylidene]]ter[1,3,5,8-tetramethyl-6,7-bis(methoxycarbonylethyl)porphyrin] .beta. isomer
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Formula C108H122N12O14
InChI InChI=1S/C108H122N12O14/c1-21-67-55(3)79-43-80-57(5)69(23-29-103(121)127-15)97(113-80)53-101-73(27-33-107(125)131-19)61(9)88(119-101)49-95-77(65(13)87(116-95)47-91(67)109-79)37-41-134-40-36-76-64(12)84-45-82-59(7)71(25-31-105(123)129-17)99(115-82)54-102-74(28-34-108(126)132-20)62(10)89(120-102)50-96-78(66(14)90(117-96)51-94(76)112-84)38-42-133-39-35-75-63(11)83-44-81-58(6)70(24-30-104(122)128-16)98(114-81)52-100-72(26-32-106(124)130-18)60(8)86(118-100)46-92-68(22-2)56(4)85(110-92)48-93(75)111-83/h43-54,109,111-112,118-120H,21-42H2,1-20H3/b79-43-,80-43-,81-44-,82-45-,83-44-,84-45-,85-48-,86-46-,87-47-,88-49-,89-50-,90-51-,91-47-,92-46-,93-48-,94-51-,95-49-,96-50-,97-53-,98-52-,99-54-,100-52-,101-53-,102-54-
InChIKey LPWMIPCKFSDDLO-CPAUDUPFSA-N
Molecular Weight 1812.234 g/mol
SMILES [nH]1c2cc3nc(cc4c(c(c(cc5c(c(CCOCCc6c7cc8nc(cc9c(c(c(cc%10nc(cc(c6C)[nH]7)c(c%10CCC(=O)OC)C)[nH]9)CCC(=O)OC)C)c(c8C)CCOCCc6c7[nH]c(cc8nc(cc9c(c(c(cc%10nc(c7)c(c%10CC)C)[nH]9)C)CCC(=O)OC)c(c8C)CCC(=O)OC)c6C)c(cc1c(c2CCC(=O)OC)C)n5)C)[nH]4)CC)C)c(c3CCC(=O)OC)C
SPLASH splash10-0gvk-0050090080-66b5b2af6ad25ee64eb3
Source of Spectrum B-44-411-0
Synonyms 2,2''-Diethyl-4,2':4',2''-bis[1,1-epoxydi(ethylidene)]ter[1,3,5,8-tetramethyl-6,7-bis(methoxycarbonylethyl)porphyrin] .alpha. isomer 2,2''-diethyl-4,2':4',2''-bis[1,1-epoxydi(ethylidene)]ter[1,3,5,8-tetramethyl-6,7-bis(methoxycarbonylethyl)porphyrin].alpha. isomer 2,2''-diethyl-4,2':4',2''-bis[1,1-epoxydi(ethylidene]]ter[1,3,5,8-tetramethyl-6,7-bis(methoxycarbonylethyl)porphyrin].beta. isomer 2,2''-Diethyl-4,2':4',2''-bis[1,1-epoxydi(ethylidene)]ter[1,3,5,8-tetramethyl-6,7-bis(methoxycarbonylethyl)porphyrin].alpha. isomer 2,2''-Diethyl-4,2':4',2''-bis[1,1-epoxydi(ethylidene]]ter[1,3,5,8-tetramethyl-6,7-bis(methoxycarbonylethyl)porphyrin].beta. isomer compound41 a-isomer compound41 b-isomer Methyl 3-[10-ethyl-15-(2-{2-[19-(2-{2-[19-ethyl-10,14-bis(3-methoxy-3-oxopropyl)-5,9,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]ethoxy}ethyl)-10,14-bis(3-methoxy-3-oxopropyl)-5,9,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]ethoxy}ethyl)-20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoate
Wiley ID 1418879