![2,8,14,20-Tetraoxapentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene, 4,6,16,18-tetranitro-](/api/spectrum/Bf7SMo7e332/structure.png?h=300&w=458 "2,8,14,20-Tetraoxapentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene, 4,6,16,18-tetranitro-")
| SpectraBase Compound ID | 5JcXmd3rz2i |
|---|---|
| InChI | InChI=1S/C24H12N4O12/c29-25(30)17-9-19(27(33)34)23-11-21(17)37-13-3-1-4-14(7-13)38-22-12-24(20(28(35)36)10-18(22)26(31)32)40-16-6-2-5-15(8-16)39-23/h1-12H |
| InChIKey | AWSMNODFFHTZNL-UHFFFAOYSA-N |
| Mol Weight | 548.38 g/mol |
| Molecular Formula | C24H12N4O12 |
| Exact Mass | 548.045172 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Bf7SMo7e332 |
|---|---|
| Name | 2,8,14,20-Tetraoxapentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene, 4,6,16,18-tetranitro- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 548.045171830 u |
| Formula | C24H12N4O12 |
| InChI | InChI=1S/C24H12N4O12/c29-25(30)17-9-19(27(33)34)23-11-21(17)37-13-3-1-4-14(7-13)38-22-12-24(20(28(35)36)10-18(22)26(31)32)40-16-6-2-5-15(8-16)39-23/h1-12H |
| InChIKey | AWSMNODFFHTZNL-UHFFFAOYSA-N |
| Molecular Weight | 548.376 g/mol |
| SMILES | C1(N(=O)=O)=C2C=C(C(=C1)N(=O)=O)OC=1C=C(OC3=C(N(=O)=O)C=C(C(OC=4C=C(O2)C=CC4)=C3)N(=O)=O)C=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.891685 |