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3,8-Diamino-6-Phenylphenanthridine
CAS: 52009-64-0 | C19H15N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52009-64-0
Molecular Formula:
C19H15N3
Molecular Mass:
285.35 g/mol
Names and Synonyms:
3,8-Diamino-6-Phenylphenanthridine
3,8-Phenanthridinediamine, 6-phenyl-
6-Phenyl-3,8-phenanthridinediamine
3,8-Diamino-6-phenylphenanthridine
Identifiers:
SMILES:
Nc1ccc2c(c1)nc(-c1ccccc1)c1cc(N)ccc12
InChI:
InChI=1S/C19H15N3/c20-13-6-8-15-16-9-7-14(21)11-18(16)22-19(17(15)10-13)12-4-2-1-3-5-12/h1-11H,20-21H2
Key Properties
Melting Point
192-194 °C (decomp)
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 | 285.35 g/mol | CAS Common Chemistry |
| 285.12659748000004 g/mol | RDKit | |
| Canonical SMILES | N=1C=2C=C(N)C=CC2C=3C=CC(N)=CC3C1C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H15N3/c20-13-6-8-15-16-9-7-14(21)11-18(16)22-19(17(15)10-13)12-4-2-1-3-5-12/h1-11H,20-21H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CPNAVTYCORRLMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192-194 °C (decomp) | CAS Common Chemistry |
| Name | 3,8-Diamino-6-phenylphenanthridine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 64.92999999999999 Ų | RDKit |
| LogP | 4.219400000000002 | RDKit |
| Molar Refractivity | 93.50980000000001 | RDKit |
