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Molecule
Perylene
CAS: 198-55-0 · C20H12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 198-55-0
- Molecular Formula
- C20H12
- Molecular Mass
- 252.32 g/mol
Identifiers
CAS Registry Number
198-55-0
SMILES
c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChI Key
CSHWQDPOILHKBI-UHFFFAOYSA-N
InChI
InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H
Names and Synonyms
- Perylene Common Name
- Perylene Synonym
- Dibenz[de,kl]anthracene Synonym
- peri-Dinaphthalene Synonym
- α-Perylene Synonym
- NSC 6512 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.32 g/mol | CAS Common Chemistry |
| 252.31599999999997 g/mol | RDKit | |
| 252.316 g/mol | RDKit | |
| 254.332 g/mol | chempirical lib | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.35 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perylene | CAS Common Chemistry |
| Boiling Point | 497 °C | CAS Common Chemistry |
| Canonical SMILES | C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54 | CAS Common Chemistry |
| InChI | InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=CSHWQDPOILHKBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 273-274 °C | CAS Common Chemistry |
| Name | Perylene | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.737200000000003 | RDKit |
| 5.7372 | RDKit | |
| Molar Refractivity | 87.65200000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 252.093900384 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 = 252.32 g/mol; density = 1.350 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H12.
