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Molecule
2,2'-Biquinoline
CAS: 119-91-5 · C18H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119-91-5
- Molecular Formula
- C18H12N2
- Molecular Mass
- 256.31 g/mol
Identifiers
CAS Registry Number
119-91-5
SMILES
c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1
InChI Key
WPTCSQBWLUUYDV-UHFFFAOYSA-N
InChI
InChI=1S/C18H12N2/c1-3-7-15-13(5-1)9-11-17(19-15)18-12-10-14-6-2-4-8-16(14)20-18/h1-12H
Names and Synonyms
- 2,2'-Biquinoline Systematic Name
- 2,2′-Biquinoline Synonym
- Cuproine Synonym
- 2,2′-Biquinolyl Synonym
- 2,2′-Diquinolyl Synonym
- Cuproin Synonym
- 2,2′-Bichinoline Synonym
- NSC 1533 Synonym
- 2,2′-Diquinoline Synonym
- 2-Quinolin-2-ylquinoline Synonym
- 2-(Quinolin-2-yl)quinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.31 g/mol | CAS Common Chemistry |
| 256.308 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,2%27-Biquinoline | CAS Common Chemistry |
| Canonical SMILES | N=1C(=CC=C2C=CC=CC12)C3=NC4=CC=CC=C4C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H12N2/c1-3-7-15-13(5-1)9-11-17(19-15)18-12-10-14-6-2-4-8-16(14)20-18/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=WPTCSQBWLUUYDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 194.5 °C | CAS Common Chemistry |
| Name | 2,2′-Biquinoline | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 4.450000000000003 | RDKit |
| 4.45 | RDKit | |
| Molar Refractivity | 82.48000000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 256.100048384 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 = 256.31 g/mol. Edit any field — others recompute live.
