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Bisantrene
CAS: 78186-34-2 | C22H22N8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78186-34-2
Molecular Formula:
C22H22N8
Molecular Mass:
398.47 g/mol
Names and Synonyms:
Bisantrene
9,10-Anthracenedicarboxaldehyde, 9,10-bis[(4,5-dihydro-1H-imidazol-2-yl)hydrazone]
9,10-Anthracenedicarboxaldehyde, bis[(4,5-dihydro-1H-imidazol-2-yl)hydrazone]
Bisantrene
Identifiers:
SMILES:
C(=NNC1=NCCN1)c1c2ccccc2c(C=NNC2=NCCN2)c2ccccc12
InChI:
InChI=1S/C22H22N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30)
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 | 398.47 g/mol | CAS Common Chemistry |
| 398.4740000000002 g/mol | RDKit | |
| 398.19674270400003 g/mol | RDKit | |
| Canonical SMILES | N(=CC=1C=2C=CC=CC2C(C=NNC3=NCCN3)=C4C=CC=CC14)NC5=NCCN5 | CAS Common Chemistry |
| InChI | InChI=1S/C22H22N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30) | CAS Common Chemistry |
| InChI Key | InChIKey=NJSMWLQOCQIOPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bisantrene | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 97.56 Ų | RDKit |
| LogP | 1.7583999999999995 | RDKit |
| Molar Refractivity | 123.52280000000002 | RDKit |
