hexafluoro-λ5-phosphanuide; tris(dimethylamino)({3H-[1,2,3]triazolo[4,5-b]pyridin-3-yloxy})phosphanium

• ChemBase ID: 286994
• Molecular Formular: C11H21F6N7OP2
• Molecular Mass: 443.2686812
• Monoisotopic Mass: 443.11870091
• SMILES: CN([P+](N(C)C)(On1nnc2cccnc12)N(C)C)C.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CN([P+](N(C)C)(N(C)C)On1nnc2c1nccc2)C
• InChI: InChI=1S/C11H21N7OP.F6P/c1-15(2)20(16(3)4,17(5)6)19-18-11-10(13-14-18)8-7-9-12-11;1-7(2,3,4,5)6/h7-9H,1-6H3;/q+1;-1
• InChIKey: RQBNNDQCKMIUQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexafluoro-λ^5-phosphanuide; tris(dimethylamino)({3H-[1,2,3]triazolo[4,5-b]pyridin-3-yloxy})phosphanium
• IUPAC Traditional name: tris(dimethylamino)({[1,2,3]triazolo[4,5-b]pyridin-3-yloxy})phosphanium hexafluorophosphate
• Synonyms: ((3H-[1,2,3]Triazolo[4,5-b]pyridin-3-yl)oxy)tris(dimethylamino)phosphonium hexafluorophosphate(V); 7-azabenzotriazol-1-yloxytris(dimethylamino)phosphonium hexafluorophosphate

Database IDs

• CAS Number: 156311-85-2
• MDL Number: MFCD09263289
• PubChem SID: 180672525
• PubChem CID: 21894514

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.4563044
• LogD (pH = 7.4): -1.4563042
• Log P: -1.4563042
• Molar Refractivity: 89.9187 cm^3
• Polarizability: 31.627542 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%