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Ellipticine
CAS: 519-23-3 | C17H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
519-23-3
Molecular Formula:
C17H14N2
Molecular Mass:
246.31 g/mol
Names and Synonyms:
Ellipticine
6H-Pyrido[4,3-b]carbazole, 5,11-dimethyl-
Ellipticine
5,11-Dimethyl-6H-pyrido[4,3-b]carbazole
NSC 71795
CP 5
Identifiers:
SMILES:
Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
InChI:
InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3
Key Properties
Melting Point
313 °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 | 246.31 g/mol | CAS Common Chemistry |
| 246.31300000000002 g/mol | RDKit | |
| 246.115698448 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ellipticine | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=2C(C1)=C(C=3C=4C=CC=CC4NC3C2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CTSPAMFJBXKSOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 313 °C | CAS Common Chemistry |
| Name | Ellipticine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 4.4861400000000025 | RDKit |
| Molar Refractivity | 80.57970000000005 | RDKit |
