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Molecule
Solvent Red 179
CAS: 6829-22-7 · C22H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6829-22-7
- Molecular Formula
- C22H12N2O
- Molecular Mass
- 320.35 g/mol
Identifiers
CAS Registry Number
6829-22-7
SMILES
O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12
InChI Key
NIDFGXDXQKPZMA-UHFFFAOYSA-N
InChI
InChI=1S/C22H12N2O/c25-22-16-10-2-6-13-5-1-9-15(19(13)16)21-23-17-11-3-7-14-8-4-12-18(20(14)17)24(21)22/h1-12H
Names and Synonyms
- Solvent Red 179 Common Name
- 14H-Benz[4,5]isoquino[2,1-a]perimidin-14-one Synonym
- Naphthaloperinone Synonym
- 14H-Perimidino[2,1-a]benz[de]isoquinolin-14-one Synonym
- C.I. Solvent Red 179 Synonym
- C.I. 564150 Synonym
- Sumiplast Red H 4GR Synonym
- Solvent Red 179 Synonym
- Macrolex Red E 2G Synonym
- Kayaset Red A 2G Synonym
- Plast Red 8370 Synonym
- Sandoplast Red 2G Synonym
- Amaplast Red RP Synonym
- Lumaplast Red A 2G Synonym
- 1,8-Naphthaloperinone Synonym
- KP Plast Red H 2G Synonym
- 14H-Benzo[4,5]isoquino[2,1-a]perimidin-14-one Synonym
- 14H-Benzo[4,5]isoquinolino[2,1-a]perimidin-14-one Synonym
- Macrolex Red E 2G Gran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.35 g/mol | CAS Common Chemistry |
| 320.35100000000006 g/mol | RDKit | |
| 320.351 g/mol | RDKit | |
| 321.359 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C2=CC=CC3=CC=CC(C4=NC5=CC=CC=6C=CC=C(C56)N14)=C32 | CAS Common Chemistry |
| InChI | InChI=1S/C22H12N2O/c25-22-16-10-2-6-13-5-1-9-15(19(13)16)21-23-17-11-3-7-14-8-4-12-18(20(14)17)24(21)22/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=NIDFGXDXQKPZMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 253 °C | CAS Common Chemistry |
| Name | Solvent Red 179 | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 34.370000000000005 Ų | RDKit |
| 34.37 Ų | RDKit | |
| 32.44 Ų | chempirical lib | |
| LogP | 4.745100000000003 | RDKit |
| 4.7451 | RDKit | |
| Molar Refractivity | 102.67200000000003 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 320.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 320.35 g/mol. Edit any field — others recompute live.
