chempirical

(6-Chloro-1H-benzotriazol-1-yloxy)tripyrrolidinophosphonium Hexafluorophosphate

C18H27ClF6N6OP2CAS 893413-42-8554.84 g/mol

Open in Covalent MOL file
NP+NNONClNNFP−FFFFF
Aryl halideTertiary amine

Properties

Molecular formula
C18H27ClF6N6OP2
Molar mass
554.84 g/mol
Exact mass
554.1314 Da
logP
6.86Crippen estimate
Polar surface area
49.7 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
893413-42-8
SMILES
C1CCN(C1)[P+](N2CCCC2)(N3CCCC3)ON4C5=C(C=CC(=C5)Cl)N=N4.F[P-](F)(F)(F)(F)F
InChIKey
QJZCQEPNBRAYQL-UHFFFAOYSA-N
InChI
InChI=1S/C18H27ClN6OP.F6P/c19-16-7-8-17-18(15-16)25(21-20-17)26-27(22-9-1-2-10-22,23-11-3-4-12-23)24-13-5-6-14-24;1-7(2,3,4,5)6/h7-8,15H,1-6,9-14H2;/q+1;-1

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Names and synonyms

1 names
  • Pyclock

Work with (6-Chloro-1H-benzotriazol-1-yloxy)tripyrrolidinophosphonium Hexafluorophosphate

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

PyBOP128625-52-569 % similar ((7-Azabenzotriazol-1-YL)oxy)tris(pyrrolidino)phosphonium hexafluorophosphate156311-83-056 % similar Benzotriazol-1-yloxy-tris(dimethylamino)phosphonium hexafluorophosphate56602-33-646 % similar 6-Chloro-1-hydroxy-1H-benzotriazole26198-19-641 % similar O-(Benzotriazol-1-yl)-N,N,N',N'-bis(tetramethylene)uronium Hexafluorophosphate105379-24-640 % similar (Benzotriazol-1-yloxy)dipiperidinocarbenium hexafluorophosphate190849-64-039 % similar (7-Azabenzotriazol-1-yloxy)tris(dimethylamino)phosphonium Hexafluorophosphate156311-85-237 % similar Chlorotri(1-pyrrolidinyl)phosphonium hexafluorophosphate133894-48-131 % similar

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

Elsewhere

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