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Molecule
Dianthrimide
CAS: 82-22-4 · C28H15NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 82-22-4
- Molecular Formula
- C28H15NO4
- Molecular Mass
- 429.43 g/mol
Identifiers
CAS Registry Number
82-22-4
SMILES
O=C1c2ccccc2C(=O)c2c(Nc3cccc4c3C(=O)c3ccccc3C4=O)cccc21
InChI Key
WITKIIIPSSFHST-UHFFFAOYSA-N
InChI
InChI=1S/C28H15NO4/c30-25-15-7-1-3-9-17(15)27(32)23-19(25)11-5-13-21(23)29-22-14-6-12-20-24(22)28(33)18-10-4-2-8-16(18)26(20)31/h1-14,29H
Names and Synonyms
- Dianthrimide Synonym
- 9,10-Anthracenedione, 1,1′-iminobis- Synonym
- Anthraquinone, 1,1′-iminodi- Synonym
- 1,1′-Iminobis[9,10-anthracenedione] Synonym
- Anthrimide Synonym
- 1,1′-Dianthraquinonylamine Synonym
- 1,1′-Dianthrimide Synonym
- Dianthrimide Synonym
- Bis(1-anthraquinonyl)amine Synonym
- NSC 7226 Synonym
- AISE 4 Synonym
- Bis(anthraquinon-1-yl)amino Synonym
- 1-[(9,10-Dioxoanthracen-1-yl)amino]anthracene-9,10-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 429.43 g/mol | CAS Common Chemistry |
| 429.43100000000015 g/mol | RDKit | |
| 429.431 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C=3C(=CC=CC13)NC4=CC=CC=5C(=O)C=6C=CC=CC6C(=O)C45 | CAS Common Chemistry |
| InChI | InChI=1S/C28H15NO4/c30-25-15-7-1-3-9-17(15)27(32)23-19(25)11-5-13-21(23)29-22-14-6-12-20-24(22)28(33)18-10-4-2-8-16(18)26(20)31/h1-14,29H | CAS Common Chemistry |
| InChI Key | InChIKey=WITKIIIPSSFHST-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 320-324 °C | CAS Common Chemistry |
| Name | Dianthrimide | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 80.31 Ų | RDKit |
| LogP | 4.981000000000003 | RDKit |
| 4.981 | RDKit | |
| Molar Refractivity | 122.78070000000001 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 429.10010796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 429.43 g/mol. Edit any field — others recompute live.
