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Molecule
4-Bromo-5′-Phenyl-1,1′:3′,1′′-Terphenyl
CAS: 116941-52-7 · C24H17Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 116941-52-7
- Molecular Formula
- C24H17Br
- Molecular Mass
- 385.30 g/mol
Identifiers
CAS Registry Number
116941-52-7
SMILES
Brc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1
InChI Key
SIAJAYFLPBYCOF-UHFFFAOYSA-N
InChI
InChI=1S/C24H17Br/c25-24-13-11-20(12-14-24)23-16-21(18-7-3-1-4-8-18)15-22(17-23)19-9-5-2-6-10-19/h1-17H
Names and Synonyms
- 4-Bromo-5′-Phenyl-1,1′:3′,1′′-Terphenyl Systematic Name
- 1,1′:3′,1′′-Terphenyl, 4-bromo-5′-phenyl- Synonym
- 4-Bromo-5′-phenyl-1,1′:3′,1′′-terphenyl Synonym
- 1-(4-Bromophenyl)-3,5-diphenylbenzene Synonym
- 4-(4-Bromophenyl)-2,6-diphenylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 385.30 g/mol | CAS Common Chemistry |
| 385.3040000000001 g/mol | RDKit | |
| 385.304 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC(=CC1)C2=CC(=CC(=C2)C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H17Br/c25-24-13-11-20(12-14-24)23-16-21(18-7-3-1-4-8-18)15-22(17-23)19-9-5-2-6-10-19/h1-17H | CAS Common Chemistry |
| InChI Key | InChIKey=SIAJAYFLPBYCOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150.5-151.0 °C @ Solvent: Ethanol, Acetone | CAS Common Chemistry |
| Name | 4-Bromo-5′-phenyl-1,1′:3′,1′′-terphenyl | CAS Common Chemistry |
| Heavy Atom Count | 25 | 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 | 7.450100000000006 | RDKit |
| 7.4501 | RDKit | |
| Molar Refractivity | 110.44999999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 384.05136264400005 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 |
|---|
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 = 385.30 g/mol. Edit any field — others recompute live.
