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Molecule
Bis(4-Tert-Butylphenyl)Iodonium Hexafluorophosphate
CAS: 61358-25-6 · C20H26F6IP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61358-25-6
- Molecular Formula
- C20H26F6IP
- Molecular Mass
- 538.29 g/mol
Identifiers
CAS Registry Number
61358-25-6
SMILES
CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.F[P-](F)(F)(F)(F)F
InChI Key
CJLLNCQWBHTSCB-UHFFFAOYSA-N
InChI
InChI=1S/C20H26I.F6P/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-7(2,3,4,5)6/h7-14H,1-6H3;/q+1;-1
Names and Synonyms
- Bis(4-Tert-Butylphenyl)Iodonium Hexafluorophosphate Common Name
- Iodonium, bis[4-(1,1-dimethylethyl)phenyl]-, hexafluorophosphate(1-) (1:1) Synonym
- Iodonium, bis[4-(1,1-dimethylethyl)phenyl]-, hexafluorophosphate(1-) Synonym
- Phosphate(1-), hexafluoro-, bis[4-(1,1-dimethylethyl)phenyl]iodonium Synonym
- 4,4′-Di-tert-butyldiphenyliodonium hexafluorophosphate Synonym
- Bis(p-tert-butylphenyl)iodonium hexafluorophosphate Synonym
- Bis(4-tert-butylphenyl)iodonium hexafluorophosphate Synonym
- BBI 102 Synonym
- WPI 170 Synonym
- Speedcure 938 Synonym
- FP 5035 Synonym
- GR-IS 4 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 538.29 g/mol | CAS Common Chemistry |
| 538.2940000000001 g/mol | RDKit | |
| 538.294 g/mol | RDKit | |
| Canonical SMILES | [F-][P+5]([F-])([F-])([F-])([F-])[F-].[I+](C1=CC=C(C=C1)C(C)(C)C)C2=CC=C(C=C2)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H26I.F6P/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-7(2,3,4,5)6/h7-14H,1-6H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=CJLLNCQWBHTSCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis(4-tert-butylphenyl)iodonium hexafluorophosphate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.792400000000005 | RDKit |
| 5.7924 | RDKit | |
| Molar Refractivity | 101.24600000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 538.072104782 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 538.29 g/mol. Edit any field — others recompute live.
