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2,2'-Biquinoline
CAS: 119-91-5 | C18H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119-91-5
Molecular Formula:
C18H12N2
Molecular Mass:
256.31 g/mol
Names and Synonyms:
2,2'-Biquinoline
2,2′-Biquinoline
Cuproine
2,2′-Biquinolyl
2,2′-Diquinolyl
Cuproin
2,2′-Bichinoline
NSC 1533
2,2′-Diquinoline
2-Quinolin-2-ylquinoline
2-(Quinolin-2-yl)quinoline
Identifiers:
SMILES:
c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1
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
Key Properties
Melting Point
194.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.31 g/mol | CAS Common Chemistry |
| 256.308 g/mol | RDKit | |
| 256.100048384 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 |
| 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 |
| LogP | 4.450000000000003 | RDKit |
| Molar Refractivity | 82.48000000000003 | RDKit |
