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Macrocyclo {2,6-Bis[1,4-dimethylbenzene]bis[8b,8c-di(carboethoxy)-4,8-dioxotetrahydro-1H,5H-2,3a,4a,6,7a,8a-hexaazacyclopenta[def]fluorene]}

View entire compound with spectra: 1 MS (GC)

Macrocyclo {2,6-Bis[1,4-dimethylbenzene]bis[8b,8c-di(carboethoxy)-4,8-dioxotetrahydro-1H,5H-2,3a,4a,6,7a,8a-hexaazacyclopenta[def]fluorene]}
SpectraBase Compound ID Cuxju1mpQDf
InChI InChI=1S/C44H52N12O12/c1-5-65-33(57)41-42(34(58)66-6-2)51-23-46-18-30-13-15-32(16-14-30)20-48-27-55-39(63)53-25-47(26-54-40(64)56(28-48)44(55,36(60)68-8-4)43(53,54)35(59)67-7-3)19-31-11-9-29(10-12-31)17-45(21-49(41)37(51)61)22-50(41)38(62)52(42)24-46/h9-16H,5-8,17-28H2,1-4H3
InChIKey TWUXDGSSZJDFGO-UHFFFAOYSA-N
Mol Weight 941.0 g/mol
Molecular Formula C44H52N12O12
Exact Mass 940.382765 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Hh5JprSrrYo
Name Macrocyclo {2,6-Bis[1,4-dimethylbenzene]bis[8b,8c-di(carboethoxy)-4,8-dioxotetrahydro-1H,5H-2,3a,4a,6,7a,8a-hexaazacyclopenta[def]fluorene]}
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Formula C44H52N12O12
InChI InChI=1S/C44H52N12O12/c1-5-65-33(57)41-42(34(58)66-6-2)51-23-46-18-30-13-15-32(16-14-30)20-48-27-55-39(63)53-25-47(26-54-40(64)56(28-48)44(55,36(60)68-8-4)43(53,54)35(59)67-7-3)19-31-11-9-29(10-12-31)17-45(21-49(41)37(51)61)22-50(41)38(62)52(42)24-46/h9-16H,5-8,17-28H2,1-4H3
InChIKey TWUXDGSSZJDFGO-UHFFFAOYSA-N
Molecular Weight 940.972 g/mol
SMILES C12(C3(N4CN5CN3C(N1CN(CN2C4=O)Cc1ccc(CN2CN3C(=O)N4CN(Cc6ccc(C5)cc6)CN5C(N(C3(C45C(=O)OCC)C(=O)OCC)C2)=O)cc1)=O)C(=O)OCC)C(=O)OCC
SPLASH splash10-0006-0001503019-f0d1358693266db96a95
Source of Spectrum F4-0-2901-6
Wiley ID 1620477