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3'-Iodo-5-(4,4,5,5-tetramethyl[1,3,2]-dioxaboroncyclopentyl)trikis[1-(1,4-dihexylphenyl)benzene]

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

3'-Iodo-5-(4,4,5,5-tetramethyl[1,3,2]-dioxaboroncyclopentyl)trikis[1-(1,4-dihexylphenyl)benzene]
SpectraBase Compound ID IecbZJAkkvi
InChI InChI=1S/C78H108BIO2/c1-11-17-23-29-38-64-54-72(61-46-36-47-62(51-61)75-57-69(43-34-28-22-16-6)76(58-68(75)42-33-27-21-15-5)79-81-77(7,8)78(9,10)82-79)65(39-30-24-18-12-2)53-71(64)59-44-35-45-60(50-59)73-55-67(41-32-26-20-14-4)74(63-48-37-49-70(80)52-63)56-66(73)40-31-25-19-13-3/h35-37,44-58H,11-34,38-43H2,1-10H3
InChIKey YXWISOQLEPEBQO-UHFFFAOYSA-N
Mol Weight 1215.4 g/mol
Molecular Formula C78H108BIO2
Exact Mass 1214.748708 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CyTXK6oZ1sH
Name 3'-Iodo-5-(4,4,5,5-tetramethyl[1,3,2]-dioxaboroncyclopentyl)trikis[1-(1,4-dihexylphenyl)benzene]
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 1214.748707886 u
Formula C78H108BIO2
InChI InChI=1S/C78H108BIO2/c1-11-17-23-29-38-64-54-72(61-46-36-47-62(51-61)75-57-69(43-34-28-22-16-6)76(58-68(75)42-33-27-21-15-5)79-81-77(7,8)78(9,10)82-79)65(39-30-24-18-12-2)53-71(64)59-44-35-45-60(50-59)73-55-67(41-32-26-20-14-4)74(63-48-37-49-70(80)52-63)56-66(73)40-31-25-19-13-3/h35-37,44-58H,11-34,38-43H2,1-10H3
InChIKey YXWISOQLEPEBQO-UHFFFAOYSA-N
Molecular Weight 1215.434 g/mol
SMILES C1(OB(OC1(C)C)C1=CC(CCCCCC)=C(C=C1CCCCCC)C=1C=C(C2=CC(CCCCCC)=C(C=C2CCCCCC)C=2C=C(C3=CC(CCCCCC)=C(C=C3CCCCCC)C3=CC(I)=CC=C3)C=CC2)C=CC1)(C)C