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Molecule
Benzo[B]Triphenylene
CAS: 215-58-7 · C22H14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 215-58-7
- Molecular Formula
- C22H14
- Molecular Mass
- 278.35 g/mol
Identifiers
CAS Registry Number
215-58-7
SMILES
c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1
InChI Key
RAASUWZPTOJQAY-UHFFFAOYSA-N
InChI
InChI=1S/C22H14/c1-2-8-16-14-22-20-12-6-4-10-18(20)17-9-3-5-11-19(17)21(22)13-15(16)7-1/h1-14H
Names and Synonyms
- Benzo[B]Triphenylene Synonym
- Benzo[b]triphenylene Synonym
- 1,2:3,4-Dibenzanthracene Synonym
- Dibenz[a,c]anthracene Synonym
- Dibenzo[a,c]anthracene Synonym
- 1,2:3,4-Dibenzoanthracene Synonym
- 2,3-Benzotriphenylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.35 g/mol | CAS Common Chemistry |
| 278.354 g/mol | RDKit | |
| Boiling Point | 524 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC=2C=C3C=4C=CC=CC4C5=CC=CC=C5C3=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C22H14/c1-2-8-16-14-22-20-12-6-4-10-18(20)17-9-3-5-11-19(17)21(22)13-15(16)7-1/h1-14H | CAS Common Chemistry |
| InChI Key | InChIKey=RAASUWZPTOJQAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206 °C | CAS Common Chemistry |
| Name | Benzo[b]triphenylene | 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 |
| 6.2994 | RDKit | |
| Molar Refractivity | 96.46600000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 278.109550448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 278.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H14.
