diethyloxonio-tris(2,3,5,6-tetrafluorophenyl)boranuide

C22H13BF12O — CID 139114117

IUPACdiethyloxonio-tris(2,3,5,6-tetrafluorophenyl)boranuide
SMILESCC[O+](CC)[B-](c1c(F)c(F)cc(F)c1F)(c1c(F)c(F)cc(F)c1F)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C22H13BF12O/c1-3-36(4-2)23(14-17(30)8(24)5-9(25)18(14)31,15-19(32)10(26)6-11(27)20(15)33)16-21(34)12(28)7-13(29)22(16)35/h5-7H,3-4H2,1-2H3
InChIKeyCFIORXKHFXAKTO-UHFFFAOYSA-N
MW532.13 g/mol
LogP4.91
Rot. Bonds6

About diethyloxonio-tris(2,3,5,6-tetrafluorophenyl)boranuide

diethyloxonio-tris(2,3,5,6-tetrafluorophenyl)boranuide (PubChem CID 139114117) has the molecular formula C22H13BF12O and a molecular weight of 532.13 g/mol. Its IUPAC name is diethyloxonio-tris(2,3,5,6-tetrafluorophenyl)boranuide.

Molecular Properties

Compound Namediethyloxonio-tris(2,3,5,6-tetrafluorophenyl)boranuide
PubChem CID139114117
Molecular FormulaC22H13BF12O
Molecular Weight532.13 g/mol
Exact Mass532.09
IUPAC Namediethyloxonio-tris(2,3,5,6-tetrafluorophenyl)boranuide
SMILESCC[O+](CC)[B-](c1c(F)c(F)cc(F)c1F)(c1c(F)c(F)cc(F)c1F)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C22H13BF12O/c1-3-36(4-2)23(14-17(30)8(24)5-9(25)18(14)31,15-19(32)10(26)6-11(27)20(15)33)16-21(34)12(28)7-13(29)22(16)35/h5-7H,3-4H2,1-2H3
InChIKeyCFIORXKHFXAKTO-UHFFFAOYSA-N
XLogP4.91
TPSA2.70 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.13
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyloxonio-tris(2,3,5,6-tetrafluorophenyl)boranuide?
The IUPAC name of diethyloxonio-tris(2,3,5,6-tetrafluorophenyl)boranuide (CID 139114117) is diethyloxonio-tris(2,3,5,6-tetrafluorophenyl)boranuide.
What is the SMILES notation for diethyloxonio-tris(2,3,5,6-tetrafluorophenyl)boranuide?
The canonical SMILES for diethyloxonio-tris(2,3,5,6-tetrafluorophenyl)boranuide is CC[O+](CC)[B-](c1c(F)c(F)cc(F)c1F)(c1c(F)c(F)cc(F)c1F)c1c(F)c(F)cc(F)c1F.
What is the InChIKey of diethyloxonio-tris(2,3,5,6-tetrafluorophenyl)boranuide?
The InChIKey is CFIORXKHFXAKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BF12O/c1-3-36(4-2)23(14-17(30)8(24)5-9(25)18(14)31,15-19(32)10(26)6-11(27)20(15)33)16-21(34)12(28)7-13(29)22(16)35/h5-7H,3-4H2,1-2H3.
What are the key properties of diethyloxonio-tris(2,3,5,6-tetrafluorophenyl)boranuide?
diethyloxonio-tris(2,3,5,6-tetrafluorophenyl)boranuide has a molecular weight of 532.13 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethyloxonio-tris(2,3,5,6-tetrafluorophenyl)boranuide is sourced from PubChem (CID 139114117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).