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Molecule
Terpyridine
CAS: 1148-79-4 · C15H11N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1148-79-4
- Molecular Formula
- C15H11N3
- Molecular Mass
- 233.27 g/mol
Identifiers
CAS Registry Number
1148-79-4
SMILES
c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChI Key
DRGAZIDRYFYHIJ-UHFFFAOYSA-N
InChI
InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H
Names and Synonyms
- Terpyridine Synonym
- 2,2′:6′,2′′-Terpyridine Synonym
- 2,2′,2′′-Tripyridine Synonym
- Ba 2799 Synonym
- 2,2′,2′′-Terpyridine Synonym
- 2,6-Bis(2-pyridyl)pyridine Synonym
- 2,2′,2′′-Terpyridyl Synonym
- α,α′,α′′-Tripyridyl Synonym
- 2,2′,2′′-Tripyridyl Synonym
- 2,2′:6′,2′′-Terpyridyl Synonym
- NSC 3905 Synonym
- NSC 36755 Synonym
- 2,6-Di(2-pyridyl)pyridine Synonym
- 2,6-Di(pyridin-2-yl)pyridine Synonym
- TPY Synonym
- 2,6-Bis(pyridin-2-yl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.27 g/mol | CAS Common Chemistry |
| 233.274 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Terpyridine | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=CC1C=2N=C(C=CC2)C=3N=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H | CAS Common Chemistry |
| InChI Key | InChIKey=DRGAZIDRYFYHIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-91 °C | CAS Common Chemistry |
| Name | 2,2′:6′,2′′-Terpyridine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 38.67 Ų | RDKit |
| 37.08 Ų | chempirical lib | |
| LogP | 3.2056000000000022 | RDKit |
| 3.2056 | RDKit | |
| Molar Refractivity | 70.69900000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 233.095297352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 233.27 g/mol. Edit any field — others recompute live.
