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Pentacene
CAS: 135-48-8 | C22H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
135-48-8
Molecular Formula:
C22H14
Molecular Mass:
278.35 g/mol
Names and Synonyms:
Pentacene
Pentacene
Benzo[b]naphthacene
lin-Dibenzanthracene
lin-Naphthoanthracene
2,3:6,7-Dibenzanthracene
Dibenz[b,i]anthracene
NSC 90784
Identifiers:
SMILES:
c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1
InChI:
InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H
Key Properties
Boiling Point
40-43 °C @ Press: 0.15 Torr
CAS Common Chemistry
Melting Point
257 °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 | 278.35 g/mol | CAS Common Chemistry |
| 278.354 g/mol | RDKit | |
| 278.109550448 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentacene | CAS Common Chemistry |
| Boiling Point | 40-43 °C @ Press: 0.15 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=CC3=CC=4C=C5C=CC=CC5=CC4C=C3C=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H | CAS Common Chemistry |
| InChI Key | InChIKey=SLIUAWYAILUBJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 257 °C | CAS Common Chemistry |
| Name | Pentacene | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 6.299400000000003 | RDKit |
| Molar Refractivity | 96.46600000000004 | RDKit |
