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Molecule
Pybop
CAS: 128625-52-5 · C18H28F6N6OP2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 128625-52-5
- Molecular Formula
- C18H28F6N6OP2
- Molecular Mass
- 520.40 g/mol
Identifiers
CAS Registry Number
128625-52-5
SMILES
F[P-](F)(F)(F)(F)F.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1
InChI Key
VIAFLMPQBHAMLI-UHFFFAOYSA-N
InChI
InChI=1S/C18H28N6OP.F6P/c1-2-10-18-17(9-1)19-20-24(18)25-26(21-11-3-4-12-21,22-13-5-6-14-22)23-15-7-8-16-23;1-7(2,3,4,5)6/h1-2,9-10H,3-8,11-16H2;/q+1;-1
Names and Synonyms
- Pybop Common Name
- Phosphorus(1+), [1-(hydroxy-κO)-1H-benzotriazolato]tri-1-pyrrolidinyl-, (T-4)-, hexafluorophosphate(1-) (1:1) Synonym
- Pyrrolidine, phosphorus complex Synonym
- 1H-Benzotriazole, 1-hydroxy-, phosphorus complex Synonym
- PyBOP Synonym
- Benzotriazol-1-yloxytripyrrolidinophosphonium hexafluorophosphate Synonym
- 1-Benzotriazolyloxytripyrrolidinylphosphonium hexafluorophosphate Synonym
- (1-Hydroxy-1H-benzotriazolato-O)tri-1-pyrrolidinylphosphorus(1+) hexafluorophosphate(1-) Synonym
- 1H-Benzotriazol-1-yloxytripyrrolidinophosphonium hexafluorophosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 520.40 g/mol | CAS Common Chemistry |
| 520.3990000000005 g/mol | RDKit | |
| 520.399 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/PyBOP | CAS Common Chemistry |
| Canonical SMILES | [F-][P+5]([F-])([F-])([F-])([F-])[F-].N1=NN(O[P+](N2CCCC2)(N3CCCC3)N4CCCC4)C=5C=CC=CC15 | CAS Common Chemistry |
| InChI | InChI=1S/C18H28N6OP.F6P/c1-2-10-18-17(9-1)19-20-24(18)25-26(21-11-3-4-12-21,22-13-5-6-14-22)23-15-7-8-16-23;1-7(2,3,4,5)6/h1-2,9-10H,3-8,11-16H2;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VIAFLMPQBHAMLI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-157 °C | CAS Common Chemistry |
| Name | PyBOP | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.660000000000004 Ų | RDKit |
| 49.66 Ų | RDKit | |
| LogP | 6.207300000000005 | RDKit |
| 6.2073 | RDKit | |
| 5.59 | chempirical lib | |
| Molar Refractivity | 117.01700000000007 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 520.1704020960001 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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| 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 = 520.40 g/mol. Edit any field — others recompute live.
