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1H-Imidazolium, 1,3-Bis[2,6-Bis(1-Methylethyl)Phenyl]-4,5-Dihydro-, Tetrafluoroborate(1-) (1:1)
CAS: 282109-83-5 | C27H39BF4N2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
282109-83-5
Molecular Formula:
C27H39BF4N2
Molecular Mass:
478.43 g/mol
Names and Synonyms:
1H-Imidazolium, 1,3-Bis[2,6-Bis(1-Methylethyl)Phenyl]-4,5-Dihydro-, Tetrafluoroborate(1-) (1:1)
1H-Imidazolium, 1,3-bis[2,6-bis(1-methylethyl)phenyl]-4,5-dihydro-, tetrafluoroborate(1-) (1:1)
1H-Imidazolium, 1,3-bis[2,6-bis(1-methylethyl)phenyl]-4,5-dihydro-, tetrafluoroborate(1-)
4,5-Dihydro-1,3-bis(2,6-diisopropylphenyl)imidazolium tetrafluoroborate
1,3-Bis(2,6-diisopropylphenyl)-4,5-dihydroimidazolium tetrafluoroborate
N,N′-Bis(2,6-diisopropylphenyl)dihydroimidazolium tetrafluoroborate
1,3-Bis(2,6-diisopropylphenyl)-4,5-dihydro-3H-imidazol-1-ium tetrafluoroborate
Identifiers:
SMILES:
CC(C)c1cccc(C(C)C)c1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CC1.F[B-](F)(F)F
InChI:
InChI=1S/C27H39N2.BF4/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2-1(3,4)5/h9-14,17-21H,15-16H2,1-8H3;/q+1;-1
Key Properties
Melting Point
>300 °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 | 478.43 g/mol | CAS Common Chemistry |
| 478.42700000000013 g/mol | RDKit | |
| 478.314242528 g/mol | RDKit | |
| Canonical SMILES | [F-][B+3]([F-])([F-])[F-].C=1C=C(C(=C(C1)C(C)C)N2C=[N+](C=3C(=CC=CC3C(C)C)C(C)C)CC2)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H39N2.BF4/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2-1(3,4)5/h9-14,17-21H,15-16H2,1-8H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=KFZBJQUHHALFSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 1H-Imidazolium, 1,3-bis[2,6-bis(1-methylethyl)phenyl]-4,5-dihydro-, tetrafluoroborate(1-) (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 6.25 Ų | RDKit |
| LogP | 8.672700000000003 | RDKit |
| Molar Refractivity | 137.62339999999995 | RDKit |
