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Molecule
Rubrene
CAS: 517-51-1 · C42H28
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 517-51-1
- Molecular Formula
- C42H28
- Molecular Mass
- 532.69 g/mol
Identifiers
CAS Registry Number
517-51-1
SMILES
c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc1
InChI Key
YYMBJDOZVAITBP-UHFFFAOYSA-N
InChI
InChI=1S/C42H28/c1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30/h1-28H
Names and Synonyms
- Rubrene Common Name
- Naphthacene, 5,6,11,12-tetraphenyl- Synonym
- 5,6,11,12-Tetraphenylnaphthacene Synonym
- Rubrene Synonym
- 5,6,11,12-Tetraphenyltetracene Synonym
- Rubren Synonym
- NSC 16080 Synonym
- NSC 614322 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 532.69 g/mol | CAS Common Chemistry |
| 532.6860000000003 g/mol | RDKit | |
| 532.686 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Rubrene | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C=2C3=CC=CC=C3C(C=4C=CC=CC4)=C5C(C=6C=CC=CC6)=C7C=CC=CC7=C(C=8C=CC=CC8)C25 | CAS Common Chemistry |
| InChI | InChI=1S/C42H28/c1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30/h1-28H | CAS Common Chemistry |
| InChI Key | InChIKey=YYMBJDOZVAITBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 331 °C | CAS Common Chemistry |
| Name | Rubrene | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 11.814199999999982 | RDKit |
| 11.8142 | RDKit | |
| Molar Refractivity | 180.70399999999958 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 532.219100896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 532.69 g/mol. Edit any field — others recompute live.
