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#1B;7,11,15,28-TETRACYANO-1,21,23,25-TETRAUNDECYL-2,20:3,19-DIMETHENO-1H,21H,23H,25H-BIS-[1,3]-DIOXOCINO-[5,4-I:5',4'-I']-BENZO-[1,2-D:5,4-D']-BIS-[1,3]-BENZOD
SpectraBase Compound ID CapbajSIt1t
InChI InChI=1S/C80H108N4O8/c1-5-9-13-17-21-25-29-33-37-41-57-61-45-63-58(42-38-34-30-26-22-18-14-10-6-2)65-47-67-60(44-40-36-32-28-24-20-16-12-8-4)68-48-66-59(43-39-35-31-27-23-19-15-11-7-3)64-46-62(57)74-70(50-82)76(64)88-55-90-78(66)72(52-84)80(68)92-56-91-79(67)71(51-83)77(65)89-54-87-75(63)69(49-81)73(61)85-53-86-74/h45-48,57-60H,5-44,53-56H2,1-4H3/t57-,58+,59-,60+
InChIKey GNQOFYWTYJKZIB-PFLBOCSKSA-N
Mol Weight 1253.8 g/mol
Molecular Formula C80H108N4O8
Exact Mass 1252.816716 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AP9J2Q5Imee
Name #1B;7,11,15,28-TETRACYANO-1,21,23,25-TETRAUNDECYL-2,20:3,19-DIMETHENO-1H,21H,23H,25H-BIS-[1,3]-DIOXOCINO-[5,4-I:5',4'-I']-BENZO-[1,2-D:5,4-D']-BIS-[1,3]-BENZOD
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C80H108N4O8
InChI InChI=1S/C80H108N4O8/c1-5-9-13-17-21-25-29-33-37-41-57-61-45-63-58(42-38-34-30-26-22-18-14-10-6-2)65-47-67-60(44-40-36-32-28-24-20-16-12-8-4)68-48-66-59(43-39-35-31-27-23-19-15-11-7-3)64-46-62(57)74-70(50-82)76(64)88-55-90-78(66)72(52-84)80(68)92-56-91-79(67)71(51-83)77(65)89-54-87-75(63)69(49-81)73(61)85-53-86-74/h45-48,57-60H,5-44,53-56H2,1-4H3/t57-,58+,59-,60+
InChIKey GNQOFYWTYJKZIB-PFLBOCSKSA-N
Literature Reference Author F.FOCHI,P.JACOPOZZI,E.WEGELIUS,K.RISSANEN,P.COZZINI,E.MARAST ONI,E.FISICARO,P.MAN
Literature Reference Citation J.AM.CHEM.SOC.,123,7539(2001)
Literature Reference DOI 10.1021/ja0103492
Molecular Weight 1253.760 g/mol
Solvent CDCl3
Source File Reference UWVN28038