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Molecule
Lucigenin
CAS: 2315-97-1 · C28H22N3O3+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2315-97-1
- Molecular Formula
- C28H22N3O3+
- Molecular Mass
- 448.50 g/mol
Identifiers
CAS Registry Number
2315-97-1
SMILES
C[n+]1c2ccccc2c(-c2c3ccccc3[n+](C)c3ccccc23)c2ccccc21.O=[N+]([O-])[O-]
InChI Key
IQDVDOOKYWOQSX-UHFFFAOYSA-N
InChI
InChI=1S/C28H22N2.NO3/c1-29-23-15-7-3-11-19(23)27(20-12-4-8-16-24(20)29)28-21-13-5-9-17-25(21)30(2)26-18-10-6-14-22(26)28;2-1(3)4/h3-18H,1-2H3;/q+2;-1
Names and Synonyms
- Lucigenin Common Name
- 9,9′-Biacridinium, 10,10′-dimethyl-, nitrate (1:2) Synonym
- 9,9′-Biacridinium, 10,10′-dimethyl-, dinitrate Synonym
- 10,10′-Dimethyl-9,9′-biacridinium dinitrate Synonym
- Lucigenin Synonym
- Lucigenin nitrate Synonym
- Lucigenine Synonym
- N,N′-Dimethyl-9,9′-biacridinium dinitrate Synonym
- NSC 151912 Synonym
- L 6868 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.50 g/mol | CAS Common Chemistry |
| 448.5020000000002 g/mol | RDKit | |
| 448.502 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Lucigenin | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)[O-].C=1C=CC=2C(C1)=C(C=3C=CC=CC3[N+]2C)C=4C=5C=CC=CC5[N+](=C6C=CC=CC64)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H22N2.NO3/c1-29-23-15-7-3-11-19(23)27(20-12-4-8-16-24(20)29)28-21-13-5-9-17-25(21)30(2)26-18-10-6-14-22(26)28;2-1(3)4/h3-18H,1-2H3;/q+2;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=IQDVDOOKYWOQSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >330 °C | CAS Common Chemistry |
| Name | Lucigenin | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 73.96 Ų | RDKit |
| 71.53 Ų | chempirical lib | |
| LogP | 5.376300000000005 | RDKit |
| 5.3763 | RDKit | |
| Molar Refractivity | 134.61539999999994 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 1 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 448.16556798408993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 448.50 g/mol. Edit any field — others recompute live.
