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

C18H28F6N6OP2 — CID 23284262

IUPAC2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)phosphanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.c1cc(O[P+](N2CCCC2)(N2CCCC2)N2CCCC2)c2n[nH]nc2c1
InChIInChI=1S/C18H28N6OP.F6P/c1-2-11-22(10-1)26(23-12-3-4-13-23,24-14-5-6-15-24)25-17-9-7-8-16-18(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
InChIKeyUAVMXZQEEDWREU-UHFFFAOYSA-N
MW520.40 g/mol
LogP6.68
Rot. Bonds5

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

2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)phosphanium hexafluorophosphate (PubChem CID 23284262) has the molecular formula C18H28F6N6OP2 and a molecular weight of 520.40 g/mol. Its IUPAC name is 2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)phosphanium hexafluorophosphate.

Molecular Properties

Compound Name2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)phosphanium hexafluorophosphate
PubChem CID23284262
Molecular FormulaC18H28F6N6OP2
Molecular Weight520.40 g/mol
Exact Mass520.17
IUPAC Name2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)phosphanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.c1cc(O[P+](N2CCCC2)(N2CCCC2)N2CCCC2)c2n[nH]nc2c1
InChIInChI=1S/C18H28N6OP.F6P/c1-2-11-22(10-1)26(23-12-3-4-13-23,24-14-5-6-15-24)25-17-9-7-8-16-18(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
InChIKeyUAVMXZQEEDWREU-UHFFFAOYSA-N
XLogP6.68
TPSA60.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.40
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-yloxy(tripyrrolidin-1-yl)phosphanium hexafluorophosphate?
The IUPAC name of 2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)phosphanium hexafluorophosphate (CID 23284262) is 2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)phosphanium hexafluorophosphate.
What is the SMILES notation for 2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)phosphanium hexafluorophosphate?
The canonical SMILES for 2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)phosphanium hexafluorophosphate is F[P-](F)(F)(F)(F)F.c1cc(O[P+](N2CCCC2)(N2CCCC2)N2CCCC2)c2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)phosphanium hexafluorophosphate?
The InChIKey is UAVMXZQEEDWREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6OP.F6P/c1-2-11-22(10-1)26(23-12-3-4-13-23,24-14-5-6-15-24)25-17-9-7-8-16-18(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-yloxy(tripyrrolidin-1-yl)phosphanium hexafluorophosphate?
2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)phosphanium hexafluorophosphate has a molecular weight of 520.40 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)phosphanium hexafluorophosphate is sourced from PubChem (CID 23284262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).