[3-(benzotriazol-1-yloxy)-2-pyridinyl]-dipyridin-2-ylphosphanium hexafluorophosphate

C21H16F6N6OP2 — CID 141226389

IUPAC[3-(benzotriazol-1-yloxy)-2-pyridinyl]-dipyridin-2-ylphosphanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.c1ccc([PH+](c2ccccn2)c2ncccc2On2nnc3ccccc32)nc1
InChIInChI=1S/C21H15N6OP.F6P/c1-2-9-17-16(8-1)25-26-27(17)28-18-10-7-15-24-21(18)29(19-11-3-5-13-22-19)20-12-4-6-14-23-20;1-7(2,3,4,5)6/h1-15H;/q;-1/p+1
InChIKeyIVTCRIMEUBOBRB-UHFFFAOYSA-O
MW544.34 g/mol
LogP5.33
Rot. Bonds5

About [3-(benzotriazol-1-yloxy)-2-pyridinyl]-dipyridin-2-ylphosphanium hexafluorophosphate

[3-(benzotriazol-1-yloxy)-2-pyridinyl]-dipyridin-2-ylphosphanium hexafluorophosphate (PubChem CID 141226389) has the molecular formula C21H16F6N6OP2 and a molecular weight of 544.34 g/mol. Its IUPAC name is [3-(benzotriazol-1-yloxy)-2-pyridinyl]-dipyridin-2-ylphosphanium hexafluorophosphate.

Molecular Properties

Compound Name[3-(benzotriazol-1-yloxy)-2-pyridinyl]-dipyridin-2-ylphosphanium hexafluorophosphate
PubChem CID141226389
Molecular FormulaC21H16F6N6OP2
Molecular Weight544.34 g/mol
Exact Mass544.08
IUPAC Name[3-(benzotriazol-1-yloxy)-2-pyridinyl]-dipyridin-2-ylphosphanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.c1ccc([PH+](c2ccccn2)c2ncccc2On2nnc3ccccc32)nc1
InChIInChI=1S/C21H15N6OP.F6P/c1-2-9-17-16(8-1)25-26-27(17)28-18-10-7-15-24-21(18)29(19-11-3-5-13-22-19)20-12-4-6-14-23-20;1-7(2,3,4,5)6/h1-15H;/q;-1/p+1
InChIKeyIVTCRIMEUBOBRB-UHFFFAOYSA-O
XLogP5.33
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.34
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(1,2,3-tripyrrolidin-1-ylpyridin-1-ium-4-yl)oxybenzotriazole hexafluorophosphate
CID 159182294
methane;1-methoxybenzotriazole
CID 161160564
1-[2-(benzotriazol-1-yloxy)pyrimidin-5-yl]oxybenzotriazole
CID 59246660
[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;1-hydroxybenzotriazole;hexafluorophosphate
CID 174889398
benzotriazol-1-yl-(3-hydroxy-2-pyridinyl)-dipyridin-2-ylphosphanium hexafluorophosphate
CID 141229074
1-(4-methoxypyrimidin-2-yl)oxybenzotriazole
CID 67560438
1-(benzotriazol-1-yloxy)-1-fluoro-N,N,N',N'-tetramethylmethanediamine
CID 141407796
1-(2-bromo-4-pyrrolidin-1-ylphenoxy)benzotriazole
CID 130451226
trimethyl(triazolo[4,5-b]pyridin-3-ylmethyl)azanium hexafluorophosphate
CID 141048536
benzotriazol-1-yloxy-tris(2-oxopyrrolidin-1-yl)phosphanium hexafluorophosphate
CID 175527001
1-(7-bromo-6-methyl-8-pyrimidin-2-ylpyrrolo[1,2-a]pyrazin-1-yl)oxybenzotriazole
CID 171535724
N-(benzotriazol-1-ylmethyl)pyrimidin-2-amine
CID 3696751

Frequently Asked Questions

What is the IUPAC name of [3-(benzotriazol-1-yloxy)-2-pyridinyl]-dipyridin-2-ylphosphanium hexafluorophosphate?
The IUPAC name of [3-(benzotriazol-1-yloxy)-2-pyridinyl]-dipyridin-2-ylphosphanium hexafluorophosphate (CID 141226389) is [3-(benzotriazol-1-yloxy)-2-pyridinyl]-dipyridin-2-ylphosphanium hexafluorophosphate.
What is the SMILES notation for [3-(benzotriazol-1-yloxy)-2-pyridinyl]-dipyridin-2-ylphosphanium hexafluorophosphate?
The canonical SMILES for [3-(benzotriazol-1-yloxy)-2-pyridinyl]-dipyridin-2-ylphosphanium hexafluorophosphate is F[P-](F)(F)(F)(F)F.c1ccc([PH+](c2ccccn2)c2ncccc2On2nnc3ccccc32)nc1.
What is the InChIKey of [3-(benzotriazol-1-yloxy)-2-pyridinyl]-dipyridin-2-ylphosphanium hexafluorophosphate?
The InChIKey is IVTCRIMEUBOBRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H15N6OP.F6P/c1-2-9-17-16(8-1)25-26-27(17)28-18-10-7-15-24-21(18)29(19-11-3-5-13-22-19)20-12-4-6-14-23-20;1-7(2,3,4,5)6/h1-15H;/q;-1/p+1.
What are the key properties of [3-(benzotriazol-1-yloxy)-2-pyridinyl]-dipyridin-2-ylphosphanium hexafluorophosphate?
[3-(benzotriazol-1-yloxy)-2-pyridinyl]-dipyridin-2-ylphosphanium hexafluorophosphate has a molecular weight of 544.34 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzotriazol-1-yloxy)-2-pyridinyl]-dipyridin-2-ylphosphanium hexafluorophosphate is sourced from PubChem (CID 141226389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).