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Molecule
Triphenylene
CAS: 217-59-4 · C18H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 217-59-4
- Molecular Formula
- C18H12
- Molecular Mass
- 228.29 g/mol
Identifiers
CAS Registry Number
217-59-4
SMILES
c1ccc2c(c1)c1ccccc1c1ccccc21
InChI Key
SLGBZMMZGDRARJ-UHFFFAOYSA-N
InChI
InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H
Names and Synonyms
- Triphenylene Synonym
- Triphenylene Synonym
- 9,10-Benzphenanthrene Synonym
- 9,10-Benzophenanthrene Synonym
- 1,2,3,4-Dibenznaphthalene Synonym
- Isochrysene Synonym
- Benzo[l]phenanthrene Synonym
- NSC 57455 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.29 g/mol | CAS Common Chemistry |
| 228.29399999999998 g/mol | RDKit | |
| 228.294 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9425 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triphenylene | CAS Common Chemistry |
| Boiling Point | 425 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC=2C(C1)=C3C=CC=CC3=C4C=CC=CC24 | CAS Common Chemistry |
| InChI | InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=SLGBZMMZGDRARJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199 °C | CAS Common Chemistry |
| Name | Triphenylene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.146200000000003 | RDKit |
| 5.1462 | RDKit | |
| Molar Refractivity | 78.96000000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 228.093900384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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Quick conversion
MW = 228.29 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H12.
