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Molecule
1,3,5-Triphenylbenzene
CAS: 612-71-5 · C24H18
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 612-71-5
- Molecular Formula
- C24H18
- Molecular Mass
- 306.41 g/mol
Identifiers
CAS Registry Number
612-71-5
SMILES
c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1
InChI Key
SXWIAEOZZQADEY-UHFFFAOYSA-N
InChI
InChI=1S/C24H18/c1-4-10-19(11-5-1)22-16-23(20-12-6-2-7-13-20)18-24(17-22)21-14-8-3-9-15-21/h1-18H
Names and Synonyms
- 1,3,5-Triphenylbenzene Systematic Name
- 1,1′:3′,1′′-Terphenyl, 5′-phenyl- Synonym
- m-Terphenyl, 5′-phenyl- Synonym
- 5′-Phenyl-1,1′:3′,1′′-terphenyl Synonym
- Benzene, 1,3,5-triphenyl- Synonym
- 1,3,5-Triphenylbenzene Synonym
- 1,1′-Biphenyl, 3,5-diphenyl- Synonym
- 5′-Phenyl-m-terphenyl Synonym
- NSC 17358 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.41 g/mol | CAS Common Chemistry |
| 306.408 g/mol | RDKit | |
| Boiling Point | 462 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C2=CC(=CC(=C2)C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H18/c1-4-10-19(11-5-1)22-16-23(20-12-6-2-7-13-20)18-24(17-22)21-14-8-3-9-15-21/h1-18H | CAS Common Chemistry |
| InChI Key | InChIKey=SXWIAEOZZQADEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176 °C | CAS Common Chemistry |
| Name | 1,3,5-Triphenylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.687600000000005 | RDKit |
| 6.6876 | RDKit | |
| Molar Refractivity | 102.75000000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 306.140850576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
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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 = 306.41 g/mol. Edit any field — others recompute live.
