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4,6-Bis[4-((4-(diphenylamino)phenyl) ethynyl)phenyl]dibenzo[b,d]furan
SpectraBase Compound ID DLai4hHbTfd
InChI InChI=1S/C64H42N2O/c1-5-15-53(16-6-1)65(54-17-7-2-8-18-54)57-43-35-49(36-44-57)29-27-47-31-39-51(40-32-47)59-23-13-25-61-62-26-14-24-60(64(62)67-63(59)61)52-41-33-48(34-42-52)28-30-50-37-45-58(46-38-50)66(55-19-9-3-10-20-55)56-21-11-4-12-22-56/h1-26,31-46H
InChIKey IOEHASZDODKWIH-UHFFFAOYSA-N
Mol Weight 855.1 g/mol
Molecular Formula C64H42N2O
Exact Mass 854.329714 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3PSsWU3hI9X
Name 4,6-bis[4-((4-(Diphenylamino)phenyl) ethynyl)phenyl]dibenzo[B,D]furan
Comments Computed using HOSE algorithm
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Exact Mass 854.329713979 u
Formula C64H42N2O
InChI InChI=1S/C64H42N2O/c1-5-15-53(16-6-1)65(54-17-7-2-8-18-54)57-43-35-49(36-44-57)29-27-47-31-39-51(40-32-47)59-23-13-25-61-62-26-14-24-60(64(62)67-63(59)61)52-41-33-48(34-42-52)28-30-50-37-45-58(46-38-50)66(55-19-9-3-10-20-55)56-21-11-4-12-22-56/h1-26,31-46H
InChIKey IOEHASZDODKWIH-UHFFFAOYSA-N
Molecular Weight 855.053 g/mol
SMILES C1=2OC3=C(C4=CC=C(C#CC=5C=CC(N(C=6C=CC=CC6)C=6C=CC=CC6)=CC5)C=C4)C=CC=C3C1=CC=CC2C1=CC=C(C#CC=2C=CC(N(C=3C=CC=CC3)C=3C=CC=CC3)=CC2)C=C1