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Periodic tablePubChem data (public domain) · hover for details, click to pin
T298 K
All identifiers (regenerated from one structure; InChIKey re-checked)
AaNames i click a row to use its numbering on the structure
Check an identifier against this structure: a name from a label, a SMILES from a supplier, an InChI from a paper…
⌬Structure i ACS 1996 journal style, IUPAC numbering from the selected name
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Structure
¹H NMR
¹³C NMR
IR
UV–Vis
Photoluminescence
Hover an atom to highlight its locant in the name, or a word in the name to highlight its atoms; click a word to pin it.
Bond lengths (Å)
Bond angles (°)
≡Predicted properties i estimates with typical errors
⚗Experimental data PubChem
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∿Spectra i simulated; zoom by dragging, hover peaks or rows to map them onto the structure
¹H NMRidrag to zoom · ⌘/Ctrl + wheel · double-click resets · click a peak to select
protons: hover a signal or a row
¹³C{¹H} NMRiproton-decoupled; quaternary carbons drawn weaker
carbons: hover a signal or a row
Experimental sectionpredicted draftjournal-style text generated from the predicted shifts; verify against measured spectra before publication
IRiblue: group-frequency simulation · red sticks: normal modes, click to animate
normal modes
group-frequency bands
UV–VisiWoodward–Fieser / Scott rules
Photoluminescenceiabsorption ⟷ fluorescence · hover a vibronic peak to see its transition
Franck–Condon diagram: S₀ / S₁ displaced harmonic wells