| SpectraBase Compound ID | HYrmMfj16s2 |
|---|---|
| InChI | InChI=1S/C25H17N/c26-16-18-6-4-17(5-7-18)8-9-19-10-11-22-13-12-20-2-1-3-21-14-15-23(19)25(22)24(20)21/h1-7,10-15H,8-9H2 |
| InChIKey | LDWBOERPKIXMHW-UHFFFAOYSA-N |
| Mol Weight | 331.42 g/mol |
| Molecular Formula | C25H17N |
| Exact Mass | 331.1361 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | B8p46PbKGfI |
|---|---|
| Name | 4-[2'-(Pyren-1''-yl)ethyl)benzonitrile |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 331.136099551 u |
| Formula | C25H17N |
| InChI | InChI=1S/C25H17N/c26-16-18-6-4-17(5-7-18)8-9-19-10-11-22-13-12-20-2-1-3-21-14-15-23(19)25(22)24(20)21/h1-7,10-15H,8-9H2 |
| InChIKey | LDWBOERPKIXMHW-UHFFFAOYSA-N |
| Molecular Weight | 331.418 g/mol |
| SMILES | C1=2C=3C=CC=4C2C(C=CC4)=CC=C1C=CC3CCC1=CC=C(C#N)C=C1 |