| SpectraBase Spectrum ID |
Kr5e4Z21NBE |
| Name |
2-{Amino[4-amino-6-(3,4-dimethoxyphenyl)-3-oxatricyclo[8.4.0.0(2,7)]tetradeca-1(10),2(7),4,8,11,13-hexaen-5-yl]methylidene}propanedinitrile |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
424.153540517 u |
| Formula |
C25H20N4O3 |
| InChI |
InChI=1S/C25H20N4O3/c1-30-19-10-8-15(11-20(19)31-2)21-18-9-7-14-5-3-4-6-17(14)24(18)32-25(29)22(21)23(28)16(12-26)13-27/h3-11,21H,28-29H2,1-2H3 |
| InChIKey |
KCWMSVFVVPVAMM-UHFFFAOYSA-N |
| Molecular Weight |
424.460 g/mol |
| SMILES |
C1(=C(OC2=C(C1C=1C=C(C(OC)=CC1)OC)C=CC1=C2C=CC=C1)N)C(=C(C#N)C#N)N |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.84746 |
![2-{Amino[4-amino-6-(3,4-dimethoxyphenyl)-3-oxatricyclo[8.4.0.0(2,7)]tetradeca-1(10),2(7),4,8,11,13-hexaen-5-yl]methylidene}propanedinitrile](/api/spectrum/Kr5e4Z21NBE/structure.png?h=300&w=458 "2-{Amino[4-amino-6-(3,4-dimethoxyphenyl)-3-oxatricyclo[8.4.0.0(2,7)]tetradeca-1(10),2(7),4,8,11,13-hexaen-5-yl]methylidene}propanedinitrile")
