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Molecule
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
Identifiers
CAS Registry Number
282109-83-5
SMILES
CC(C)c1cccc(C(C)C)c1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CC1.F[B-](F)(F)F
InChI Key
KFZBJQUHHALFSR-UHFFFAOYSA-N
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
Names and Synonyms
- 1H-Imidazolium, 1,3-Bis[2,6-Bis(1-Methylethyl)Phenyl]-4,5-Dihydro-, Tetrafluoroborate(1-) (1:1) Systematic Name
- 1H-Imidazolium, 1,3-bis[2,6-bis(1-methylethyl)phenyl]-4,5-dihydro-, tetrafluoroborate(1-) (1:1) Synonym
- 1H-Imidazolium, 1,3-bis[2,6-bis(1-methylethyl)phenyl]-4,5-dihydro-, tetrafluoroborate(1-) Synonym
- 4,5-Dihydro-1,3-bis(2,6-diisopropylphenyl)imidazolium tetrafluoroborate Synonym
- 1,3-Bis(2,6-diisopropylphenyl)-4,5-dihydroimidazolium tetrafluoroborate Synonym
- N,N′-Bis(2,6-diisopropylphenyl)dihydroimidazolium tetrafluoroborate Synonym
- 1,3-Bis(2,6-diisopropylphenyl)-4,5-dihydro-3H-imidazol-1-ium tetrafluoroborate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 478.43 g/mol | CAS Common Chemistry |
| 478.42700000000013 g/mol | RDKit | |
| 478.427 g/mol | RDKit | |
| 478.425 g/mol | chempirical lib | |
| 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 |
| 8.6727 | RDKit | |
| 8.65 | chempirical lib | |
| Molar Refractivity | 137.62339999999995 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5185 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 478.314242528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 478.43 g/mol. Edit any field — others recompute live.
