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Molecule
Pyaop Reagent
CAS: 156311-83-0 · C17H27F6N7OP2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 156311-83-0
- Molecular Formula
- C17H27F6N7OP2
- Molecular Mass
- 521.39 g/mol
Identifiers
CAS Registry Number
156311-83-0
SMILES
F[P-](F)(F)(F)(F)F.c1cnc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1
InChI Key
CBZAHNDHLWAZQC-UHFFFAOYSA-N
InChI
InChI=1S/C17H27N7OP.F6P/c1-2-11-21(10-1)26(22-12-3-4-13-22,23-14-5-6-15-23)25-24-17-16(19-20-24)8-7-9-18-17;1-7(2,3,4,5)6/h7-9H,1-6,10-15H2;/q+1;-1
Names and Synonyms
- Pyaop Reagent Synonym
- Phosphorus(1+), [3-(hydroxy-κO)-3H-1,2,3-triazolo[4,5-b]pyridinato]tri-1-pyrrolidinyl-, (T-4)-, hexafluorophosphate(1-) (1:1) Synonym
- Phosphonium, tri-1-pyrrolidinyl(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)-, hexafluorophosphate(1-) Synonym
- Phosphorus(1+), (3-hydroxy-3H-1,2,3-triazolo[4,5-b]pyridinato-O)tri-1-pyrrolidinyl-, (T-4)-, hexafluorophosphate(1-) Synonym
- 3H-1,2,3-Triazolo[4,5-b]pyridine, phosphonium deriv. Synonym
- PyAOP Synonym
- [(7-Azabenzotriazol-1-yl)oxy]tris(pyrrolidino)phosphonium hexafluorophosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 521.39 g/mol | CAS Common Chemistry |
| 521.3870000000005 g/mol | RDKit | |
| 521.387 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/PyAOP_reagent | CAS Common Chemistry |
| Canonical SMILES | [F-][P+5]([F-])([F-])([F-])([F-])[F-].N1=NN(O[P+](N2CCCC2)(N3CCCC3)N4CCCC4)C=5N=CC=CC15 | CAS Common Chemistry |
| InChI | InChI=1S/C17H27N7OP.F6P/c1-2-11-21(10-1)26(22-12-3-4-13-22,23-14-5-6-15-23)25-24-17-16(19-20-24)8-7-9-18-17;1-7(2,3,4,5)6/h7-9H,1-6,10-15H2;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=CBZAHNDHLWAZQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phosphorus(1+), [3-(hydroxy-κO)-3H-1,2,3-triazolo[4,5-b]pyridinato]tri-1-pyrrolidinyl-, (T-4)-, hexafluorophosphate(1-) (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.550000000000004 Ų | RDKit |
| 62.55 Ų | RDKit | |
| LogP | 5.602300000000006 | RDKit |
| 5.6023 | RDKit | |
| Molar Refractivity | 114.81200000000007 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7059 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 521.165651064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 521.39 g/mol. Edit any field — others recompute live.
