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4,5-Bis[4-(phenylethynyl)phenyl]-2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene

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

4,5-Bis[4-(phenylethynyl)phenyl]-2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene
SpectraBase Compound ID 486Im8qPUcS
InChI InChI=1S/C51H46O/c1-49(2,3)41-31-43(39-27-23-37(24-28-39)21-19-35-15-11-9-12-16-35)47-45(33-41)51(7,8)46-34-42(50(4,5)6)32-44(48(46)52-47)40-29-25-38(26-30-40)22-20-36-17-13-10-14-18-36/h9-18,23-34H,1-8H3
InChIKey RRNWISHAWMRLQT-UHFFFAOYSA-N
Mol Weight 674.9 g/mol
Molecular Formula C51H46O
Exact Mass 674.354866 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 26osICaQwLf
Name 4,5-bis[4-(Phenylethynyl)phenyl]-2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 674.354866100 u
Formula C51H46O
InChI InChI=1S/C51H46O/c1-49(2,3)41-31-43(39-27-23-37(24-28-39)21-19-35-15-11-9-12-16-35)47-45(33-41)51(7,8)46-34-42(50(4,5)6)32-44(48(46)52-47)40-29-25-38(26-30-40)22-20-36-17-13-10-14-18-36/h9-18,23-34H,1-8H3
InChIKey RRNWISHAWMRLQT-UHFFFAOYSA-N
SMILES C12=C(C(C)(C)C3=C(O2)C(=CC(C(C)(C)C)=C3)C2=CC=C(C#CC3=CC=CC=C3)C=C2)C=C(C=C1C1=CC=C(C#CC=2C=CC=CC2)C=C1)C(C)(C)C