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Molecule
5,6-Diamino-1,10-Phenanthroline
CAS: 168646-54-6 · C12H10N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 168646-54-6
- Molecular Formula
- C12H10N4
- Molecular Mass
- 210.24 g/mol
Identifiers
CAS Registry Number
168646-54-6
SMILES
Nc1c(N)c2cccnc2c2ncccc12
InChI Key
MNXMBMNXSPNINS-UHFFFAOYSA-N
InChI
InChI=1S/C12H10N4/c13-9-7-3-1-5-15-11(7)12-8(10(9)14)4-2-6-16-12/h1-6H,13-14H2
Names and Synonyms
- 5,6-Diamino-1,10-Phenanthroline Systematic Name
- 1,10-Phenanthroline-5,6-diamine Synonym
- 5,6-Diamino-1,10-phenanthroline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.24 g/mol | CAS Common Chemistry |
| 210.23999999999998 g/mol | RDKit | |
| Canonical SMILES | N1=CC=CC=2C1=C3N=CC=CC3=C(N)C2N | CAS Common Chemistry |
| InChI | InChI=1S/C12H10N4/c13-9-7-3-1-5-15-11(7)12-8(10(9)14)4-2-6-16-12/h1-6H,13-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MNXMBMNXSPNINS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155-156 °C | CAS Common Chemistry |
| Name | 5,6-Diamino-1,10-phenanthroline | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 77.82000000000001 Ų | RDKit |
| 77.82 Ų | RDKit | |
| 76.76 Ų | chempirical lib | |
| LogP | 1.9473999999999998 | RDKit |
| 1.9474 | RDKit | |
| Molar Refractivity | 65.86880000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 210.09054632 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 210.24 g/mol. Edit any field — others recompute live.
