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Molecule
Triptycene
CAS: 477-75-8 · C20H14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 477-75-8
- Molecular Formula
- C20H14
- Molecular Mass
- 254.33 g/mol
Identifiers
CAS Registry Number
477-75-8
SMILES
c1ccc2c(c1)C1c3ccccc3C2c2ccccc21
InChI Key
NGDCLPXRKSWRPY-UHFFFAOYSA-N
InChI
InChI=1S/C20H14/c1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)20(14)18-12-6-4-10-16(18)19/h1-12,19-20H
Names and Synonyms
- Triptycene Synonym
- 9,10[1′,2′]-Benzenoanthracene, 9,10-dihydro- Synonym
- 9,10-o-Benzenoanthracene, 9,10-dihydro- Synonym
- 9,10-Benzenoanthracene, 9,10-dihydro- Synonym
- 9,10-Dihydro-9,10[1′,2′]-benzenoanthracene Synonym
- Triptycene Synonym
- Tribenzobicyclo[2.2.2]octatriene Synonym
- Tryptycene Synonym
- 9,10-Dihydro-9,10-o-benzenoanthracene Synonym
- NSC 122926 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.33 g/mol | CAS Common Chemistry |
| 254.332 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triptycene | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)C3C=4C=CC=CC4C2C=5C=CC=CC53 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14/c1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)20(14)18-12-6-4-10-16(18)19/h1-12,19-20H | CAS Common Chemistry |
| InChI Key | InChIKey=NGDCLPXRKSWRPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 253.5 °C | CAS Common Chemistry |
| Name | Triptycene | 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 | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.6738000000000035 | RDKit |
| 4.6738 | RDKit | |
| Molar Refractivity | 81.21600000000004 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 254.109550448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 254.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H14.
