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4,4′-Dinonyl-2,2′-Bipyridine
CAS: 142646-58-0 | C28H44N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
142646-58-0
Molecular Formula:
C28H44N2
Molecular Mass:
408.67 g/mol
Names and Synonyms:
4,4′-Dinonyl-2,2′-Bipyridine
2,2′-Bipyridine, 4,4′-dinonyl-
4,4′-Dinonyl-2,2′-bipyridine
4,4′-Di-n-nonyl-2,2′-bipyridine
4,4′-Dinonyl-2,2′-bipyridyl
4,4′-Di-n-nonyl-2,2′-bipyridyl
4,4′-Bis(nonyl)-2,2′-bipyridine
4,4′-Dinonyl-2,2′-dipyridine
4,4′-Dinonyl-2,2′-dipyridyl
4,4′Dinonyl-2,2′-dippyridyl
Identifiers:
SMILES:
CCCCCCCCCc1ccnc(-c2cc(CCCCCCCCC)ccn2)c1
InChI:
InChI=1S/C28H44N2/c1-3-5-7-9-11-13-15-17-25-19-21-29-27(23-25)28-24-26(20-22-30-28)18-16-14-12-10-8-6-4-2/h19-24H,3-18H2,1-2H3
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 | 408.67 g/mol | CAS Common Chemistry |
| 408.6740000000003 g/mol | RDKit | |
| 408.350449408 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC(=CC1C=2N=CC=C(C2)CCCCCCCCC)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C28H44N2/c1-3-5-7-9-11-13-15-17-25-19-21-29-27(23-25)28-24-26(20-22-30-28)18-16-14-12-10-8-6-4-2/h19-24H,3-18H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VHJFWJXYEWHCGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4′-Dinonyl-2,2′-bipyridine | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 8.729800000000004 | RDKit |
| Molar Refractivity | 130.86200000000002 | RDKit |
