2H-benzotriazol-4-yl(tripyrrolidin-1-yl)phosphanium hexafluorophosphate

C18H28F6N6P2 — CID 21263337

IUPAC2H-benzotriazol-4-yl(tripyrrolidin-1-yl)phosphanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.c1cc([P+](N2CCCC2)(N2CCCC2)N2CCCC2)c2n[nH]nc2c1
InChIInChI=1S/C18H28N6P.F6P/c1-2-11-22(10-1)25(23-12-3-4-13-23,24-14-5-6-15-24)17-9-7-8-16-18(17)20-21-19-16;1-7(2,3,4,5)6/h7-9H,1-6,10-15H2,(H,19,20,21);/q+1;-1
InChIKeyNSXTVSAUOHJUIK-UHFFFAOYSA-N
MW504.40 g/mol
LogP6.02
Rot. Bonds4

About 2H-benzotriazol-4-yl(tripyrrolidin-1-yl)phosphanium hexafluorophosphate

2H-benzotriazol-4-yl(tripyrrolidin-1-yl)phosphanium hexafluorophosphate (PubChem CID 21263337) has the molecular formula C18H28F6N6P2 and a molecular weight of 504.40 g/mol. Its IUPAC name is 2H-benzotriazol-4-yl(tripyrrolidin-1-yl)phosphanium hexafluorophosphate.

Molecular Properties

Compound Name2H-benzotriazol-4-yl(tripyrrolidin-1-yl)phosphanium hexafluorophosphate
PubChem CID21263337
Molecular FormulaC18H28F6N6P2
Molecular Weight504.40 g/mol
Exact Mass504.18
IUPAC Name2H-benzotriazol-4-yl(tripyrrolidin-1-yl)phosphanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.c1cc([P+](N2CCCC2)(N2CCCC2)N2CCCC2)c2n[nH]nc2c1
InChIInChI=1S/C18H28N6P.F6P/c1-2-11-22(10-1)25(23-12-3-4-13-23,24-14-5-6-15-24)17-9-7-8-16-18(17)20-21-19-16;1-7(2,3,4,5)6/h7-9H,1-6,10-15H2,(H,19,20,21);/q+1;-1
InChIKeyNSXTVSAUOHJUIK-UHFFFAOYSA-N
XLogP6.02
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.40
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-4-yl(tripyrrolidin-1-yl)phosphanium hexafluorophosphate?
The IUPAC name of 2H-benzotriazol-4-yl(tripyrrolidin-1-yl)phosphanium hexafluorophosphate (CID 21263337) is 2H-benzotriazol-4-yl(tripyrrolidin-1-yl)phosphanium hexafluorophosphate.
What is the SMILES notation for 2H-benzotriazol-4-yl(tripyrrolidin-1-yl)phosphanium hexafluorophosphate?
The canonical SMILES for 2H-benzotriazol-4-yl(tripyrrolidin-1-yl)phosphanium hexafluorophosphate is F[P-](F)(F)(F)(F)F.c1cc([P+](N2CCCC2)(N2CCCC2)N2CCCC2)c2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazol-4-yl(tripyrrolidin-1-yl)phosphanium hexafluorophosphate?
The InChIKey is NSXTVSAUOHJUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6P.F6P/c1-2-11-22(10-1)25(23-12-3-4-13-23,24-14-5-6-15-24)17-9-7-8-16-18(17)20-21-19-16;1-7(2,3,4,5)6/h7-9H,1-6,10-15H2,(H,19,20,21);/q+1;-1.
What are the key properties of 2H-benzotriazol-4-yl(tripyrrolidin-1-yl)phosphanium hexafluorophosphate?
2H-benzotriazol-4-yl(tripyrrolidin-1-yl)phosphanium hexafluorophosphate has a molecular weight of 504.40 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-4-yl(tripyrrolidin-1-yl)phosphanium hexafluorophosphate is sourced from PubChem (CID 21263337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).