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Molecule
Bisantrene
CAS: 78186-34-2 · C22H22N8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78186-34-2
- Molecular Formula
- C22H22N8
- Molecular Mass
- 398.47 g/mol
Identifiers
CAS Registry Number
78186-34-2
SMILES
C(=NNC1=NCCN1)c1c2ccccc2c(C=NNC2=NCCN2)c2ccccc12
InChI Key
NJSMWLQOCQIOPE-UHFFFAOYSA-N
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)
Names and Synonyms
- Bisantrene Common Name
- 9,10-Anthracenedicarboxaldehyde, 9,10-bis[(4,5-dihydro-1H-imidazol-2-yl)hydrazone] Synonym
- 9,10-Anthracenedicarboxaldehyde, bis[(4,5-dihydro-1H-imidazol-2-yl)hydrazone] Synonym
- Bisantrene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.47 g/mol | CAS Common Chemistry |
| 398.4740000000002 g/mol | RDKit | |
| 398.474 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 |
| 1.7584 | RDKit | |
| Molar Refractivity | 123.52280000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 398.19674270400003 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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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.
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MW = 398.47 g/mol. Edit any field — others recompute live.
