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Molecule
4′-(4-Bromophenyl)-2,2′:6′,2′′-Terpyridine
CAS: 89972-76-9 · C21H14BrN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 89972-76-9
- Molecular Formula
- C21H14BrN3
- Molecular Mass
- 388.27 g/mol
Identifiers
CAS Registry Number
89972-76-9
SMILES
Brc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChI Key
BOPPHKMZOYPASP-UHFFFAOYSA-N
InChI
InChI=1S/C21H14BrN3/c22-17-9-7-15(8-10-17)16-13-20(18-5-1-3-11-23-18)25-21(14-16)19-6-2-4-12-24-19/h1-14H
Names and Synonyms
- 4′-(4-Bromophenyl)-2,2′:6′,2′′-Terpyridine Synonym
- 2,2′:6′,2′′-Terpyridine, 4′-(4-bromophenyl)- Synonym
- 4′-(4-Bromophenyl)-2,2′:6′,2′′-terpyridine Synonym
- 4′-p-Bromophenyl-2,2′:6′,2′′-terpyridine Synonym
- 4′-(4-Bromphenyl)-2,2′:6′,2′′-terpyridine Synonym
- 4-(4-Bromophenyl)-2,2′:6,2′′-terpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.27 g/mol | CAS Common Chemistry |
| 388.2680000000001 g/mol | RDKit | |
| 388.268 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(C=C1)C2=CC(=NC(=C2)C3=NC=CC=C3)C4=NC=CC=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H14BrN3/c22-17-9-7-15(8-10-17)16-13-20(18-5-1-3-11-23-18)25-21(14-16)19-6-2-4-12-24-19/h1-14H | CAS Common Chemistry |
| InChI Key | InChIKey=BOPPHKMZOYPASP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154-156 °C | CAS Common Chemistry |
| Name | 4′-(4-Bromophenyl)-2,2′:6′,2′′-terpyridine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 38.67 Ų | RDKit |
| 37.08 Ų | chempirical lib | |
| LogP | 5.635100000000005 | RDKit |
| 5.6351 | RDKit | |
| Molar Refractivity | 103.83499999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 387.037109548 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.
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MW = 388.27 g/mol. Edit any field — others recompute live.
