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1,4-Bis[bis(3-methyl-1-azulenyl)methyl]benzene

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

1,4-Bis[bis(3-methyl-1-azulenyl)methyl]benzene
SpectraBase Compound ID 2eRf8RPXrT9
InChI InChI=1S/C52H42/c1-33-29-47(43-21-13-5-9-17-39(33)43)51(48-30-34(2)40-18-10-6-14-22-44(40)48)37-25-27-38(28-26-37)52(49-31-35(3)41-19-11-7-15-23-45(41)49)50-32-36(4)42-20-12-8-16-24-46(42)50/h5-32,51-52H,1-4H3
InChIKey CTGPGIHBDILEQR-UHFFFAOYSA-N
Mol Weight 666.9 g/mol
Molecular Formula C52H42
Exact Mass 666.328651 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID ITuWwW8BVEr
Name 1,4-bis[bis(3-Methyl-1-azulenyl)methyl]benzene
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 666.328651352 u
Formula C52H42
InChI InChI=1S/C52H42/c1-33-29-47(43-21-13-5-9-17-39(33)43)51(48-30-34(2)40-18-10-6-14-22-44(40)48)37-25-27-38(28-26-37)52(49-31-35(3)41-19-11-7-15-23-45(41)49)50-32-36(4)42-20-12-8-16-24-46(42)50/h5-32,51-52H,1-4H3
InChIKey CTGPGIHBDILEQR-UHFFFAOYSA-N
SMILES C1(=C2C(=CC=CC=C2)C(=C1)C)C(C1=C2C(=CC=CC=C2)C(=C1)C)C1=CC=C(C(C2=C3C(=CC=CC=C3)C(=C2)C)C2=C3C(=CC=CC=C3)C(=C2)C)C=C1