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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
Names and Synonyms:
Dianthrimide
9,10-Anthracenedione, 1,1′-iminobis-
Anthraquinone, 1,1′-iminodi-
1,1′-Iminobis[9,10-anthracenedione]
Anthrimide
1,1′-Dianthraquinonylamine
1,1′-Dianthrimide
Dianthrimide
Bis(1-anthraquinonyl)amine
NSC 7226
AISE 4
Bis(anthraquinon-1-yl)amino
1-[(9,10-Dioxoanthracen-1-yl)amino]anthracene-9,10-dione
Identifiers:
SMILES:
O=C1c2ccccc2C(=O)c2c(Nc3cccc4c3C(=O)c3ccccc3C4=O)cccc21
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
Key Properties
Melting Point
320-324 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 429.43 g/mol | CAS Common Chemistry |
| 429.43100000000015 g/mol | RDKit | |
| 429.10010796 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 |
| Molar Refractivity | 122.78070000000001 | RDKit |
