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(2E,7E)-2,7-bis(4-iodobenzylidene)cycloheptanone

View entire compound with spectra: 1 NMR, and 1 MS (GC)

(2E,7E)-2,7-bis(4-iodobenzylidene)cycloheptanone
SpectraBase Compound ID L2rmz3ctbD9
InChI InChI=1S/C21H18I2O/c22-19-9-5-15(6-10-19)13-17-3-1-2-4-18(21(17)24)14-16-7-11-20(23)12-8-16/h5-14H,1-4H2/b17-13+,18-14+
InChIKey WHZMKEWFJGMFQO-HBKJEHTGSA-N
Mol Weight 540.18 g/mol
Molecular Formula C21H18I2O
Exact Mass 539.944705 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID D7www0sWzda
Name (2E,7E)-2,7-bis(4-Iodobenzylidene)cycloheptanone
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 539.944705199 u
Formula C21H18I2O
InChI InChI=1S/C21H18I2O/c22-19-9-5-15(6-10-19)13-17-3-1-2-4-18(21(17)24)14-16-7-11-20(23)12-8-16/h5-14H,1-4H2/b17-13+,18-14+
InChIKey WHZMKEWFJGMFQO-HBKJEHTGSA-N
Molecular Weight 540.183 g/mol
SMILES C1(\C(CCCC\C1=C\C=1C=CC(=CC1)I)=C\C=1C=CC(=CC1)I)=O