chempirical

Pybop

C18H28F6N6OP2CAS 128625-52-5520.40 g/mol

Open in Covalent MOL file
FP−FFFFFNNNOP+NNN
Tertiary amine

Properties

Molecular formula
C18H28F6N6OP2
Molar mass
520.40 g/mol
Exact mass
520.1704 Da
Melting point
156–157 °C
logP
6.21Crippen estimate
Polar surface area
49.7 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
5

Identifiers

CAS number
128625-52-5
SMILES
F[P-](F)(F)(F)(F)F.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1
InChIKey
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • Phosphorus(1+), [1-(hydroxy-κO)-1H-benzotriazolato]tri-1-pyrrolidinyl-, (T-4)-, hexafluorophosphate(1-) (1:1)
  • Pyrrolidine, phosphorus complex
  • 1H-Benzotriazole, 1-hydroxy-, phosphorus complex
  • Benzotriazol-1-yloxytripyrrolidinophosphonium hexafluorophosphate
  • 1-Benzotriazolyloxytripyrrolidinylphosphonium hexafluorophosphate
  • (1-Hydroxy-1H-benzotriazolato-O)tri-1-pyrrolidinylphosphorus(1+) hexafluorophosphate(1-)
  • 1H-Benzotriazol-1-yloxytripyrrolidinophosphonium hexafluorophosphate

Work with Pybop

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Bop reagent56602-33-668 % similar Pyaop reagent156311-83-068 % similar O-(Benzotriazol-1-yl)-N,N,N',N'-bis(tetramethylene)uronium Hexafluorophosphate105379-24-657 % similar Hydroxybenzotriazole2592-95-234 % similar 1-Methylbenzotriazole13351-73-033 % similar 1-Aminobenzotriazole1614-12-633 % similar 1-Hydroxy-1H-benzotriazole hydrate (1:?)123333-53-932 % similar 1-Hydroxybenzotriazole hydrate80029-43-232 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia