benzotriazol-1-yl-(3-hydroxy-2-pyridinyl)-dipyridin-2-ylphosphanium hexafluorophosphate

C21H16F6N6OP2 — CID 141229074

IUPACbenzotriazol-1-yl-(3-hydroxy-2-pyridinyl)-dipyridin-2-ylphosphanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.Oc1cccnc1[P+](c1ccccn1)(c1ccccn1)n1nnc2ccccc21
InChIInChI=1S/C21H15N6OP.F6P/c28-18-10-7-15-24-21(18)29(19-11-3-5-13-22-19,20-12-4-6-14-23-20)27-17-9-2-1-8-16(17)25-26-27;1-7(2,3,4,5)6/h1-15H;/q;-1/p+1
InChIKeyCNEWNHJKQPVEGD-UHFFFAOYSA-O
MW544.34 g/mol
LogP5.46
Rot. Bonds4

About benzotriazol-1-yl-(3-hydroxy-2-pyridinyl)-dipyridin-2-ylphosphanium hexafluorophosphate

benzotriazol-1-yl-(3-hydroxy-2-pyridinyl)-dipyridin-2-ylphosphanium hexafluorophosphate (PubChem CID 141229074) has the molecular formula C21H16F6N6OP2 and a molecular weight of 544.34 g/mol. Its IUPAC name is benzotriazol-1-yl-(3-hydroxy-2-pyridinyl)-dipyridin-2-ylphosphanium hexafluorophosphate.

Molecular Properties

Compound Namebenzotriazol-1-yl-(3-hydroxy-2-pyridinyl)-dipyridin-2-ylphosphanium hexafluorophosphate
PubChem CID141229074
Molecular FormulaC21H16F6N6OP2
Molecular Weight544.34 g/mol
Exact Mass544.08
IUPAC Namebenzotriazol-1-yl-(3-hydroxy-2-pyridinyl)-dipyridin-2-ylphosphanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.Oc1cccnc1[P+](c1ccccn1)(c1ccccn1)n1nnc2ccccc21
InChIInChI=1S/C21H15N6OP.F6P/c28-18-10-7-15-24-21(18)29(19-11-3-5-13-22-19,20-12-4-6-14-23-20)27-17-9-2-1-8-16(17)25-26-27;1-7(2,3,4,5)6/h1-15H;/q;-1/p+1
InChIKeyCNEWNHJKQPVEGD-UHFFFAOYSA-O
XLogP5.46
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.34
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(benzotriazol-1-yloxy)-2-pyridinyl]-dipyridin-2-ylphosphanium hexafluorophosphate
CID 141226389
trimethyl(triazolo[4,5-b]pyridin-3-ylmethyl)azanium hexafluorophosphate
CID 141048536
1-[phenyl(pyridin-2-yl)methyl]benzotriazole
CID 44890324
[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;1-hydroxybenzotriazole;hexafluorophosphate
CID 174889398
2-(benzotriazol-1-yl)pyridin-3-amine
CID 42281444
argon;1-hydroxybenzotriazole
CID 87516361
azanium 1-oxidobenzotriazole
CID 23118068
N-(benzotriazol-1-ylmethyl)pyrimidin-2-amine
CID 3696751
1-(aziridin-1-yl)benzotriazole
CID 137470324
(Z)-2-(benzotriazol-1-yl)-1-phenyl-2-pyridin-2-ylethenol
CID 135717547
1-tert-butylbenzotriazole;3-tert-butyltriazolo[4,5-b]pyridine
CID 161246288
N-[benzotriazol-1-yl(phenyl)methyl]pyridin-2-amine
CID 5133674

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(3-hydroxy-2-pyridinyl)-dipyridin-2-ylphosphanium hexafluorophosphate?
The IUPAC name of benzotriazol-1-yl-(3-hydroxy-2-pyridinyl)-dipyridin-2-ylphosphanium hexafluorophosphate (CID 141229074) is benzotriazol-1-yl-(3-hydroxy-2-pyridinyl)-dipyridin-2-ylphosphanium hexafluorophosphate.
What is the SMILES notation for benzotriazol-1-yl-(3-hydroxy-2-pyridinyl)-dipyridin-2-ylphosphanium hexafluorophosphate?
The canonical SMILES for benzotriazol-1-yl-(3-hydroxy-2-pyridinyl)-dipyridin-2-ylphosphanium hexafluorophosphate is F[P-](F)(F)(F)(F)F.Oc1cccnc1[P+](c1ccccn1)(c1ccccn1)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-(3-hydroxy-2-pyridinyl)-dipyridin-2-ylphosphanium hexafluorophosphate?
The InChIKey is CNEWNHJKQPVEGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H15N6OP.F6P/c28-18-10-7-15-24-21(18)29(19-11-3-5-13-22-19,20-12-4-6-14-23-20)27-17-9-2-1-8-16(17)25-26-27;1-7(2,3,4,5)6/h1-15H;/q;-1/p+1.
What are the key properties of benzotriazol-1-yl-(3-hydroxy-2-pyridinyl)-dipyridin-2-ylphosphanium hexafluorophosphate?
benzotriazol-1-yl-(3-hydroxy-2-pyridinyl)-dipyridin-2-ylphosphanium hexafluorophosphate has a molecular weight of 544.34 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(3-hydroxy-2-pyridinyl)-dipyridin-2-ylphosphanium hexafluorophosphate is sourced from PubChem (CID 141229074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).