diethyloxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C22H10BF15O — CID 138401410

IUPACdiethyloxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC[O+](CC)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H10BF15O/c1-3-39(4-2)23(5-8(24)14(30)20(36)15(31)9(5)25,6-10(26)16(32)21(37)17(33)11(6)27)7-12(28)18(34)22(38)19(35)13(7)29/h3-4H2,1-2H3
InChIKeyVLTDIZAEUVUPMF-UHFFFAOYSA-N
MW586.10 g/mol
LogP5.33
Rot. Bonds6

About diethyloxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide

diethyloxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 138401410) has the molecular formula C22H10BF15O and a molecular weight of 586.10 g/mol. Its IUPAC name is diethyloxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Namediethyloxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID138401410
Molecular FormulaC22H10BF15O
Molecular Weight586.10 g/mol
Exact Mass586.06
IUPAC Namediethyloxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC[O+](CC)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H10BF15O/c1-3-39(4-2)23(5-8(24)14(30)20(36)15(31)9(5)25,6-10(26)16(32)21(37)17(33)11(6)27)7-12(28)18(34)22(38)19(35)13(7)29/h3-4H2,1-2H3
InChIKeyVLTDIZAEUVUPMF-UHFFFAOYSA-N
XLogP5.33
TPSA2.70 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.10
LogP ≤ 55.33
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': 'halogenated_ring_2', '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(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of diethyloxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 138401410) is diethyloxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for diethyloxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for diethyloxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide is CC[O+](CC)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of diethyloxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is VLTDIZAEUVUPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10BF15O/c1-3-39(4-2)23(5-8(24)14(30)20(36)15(31)9(5)25,6-10(26)16(32)21(37)17(33)11(6)27)7-12(28)18(34)22(38)19(35)13(7)29/h3-4H2,1-2H3.
What are the key properties of diethyloxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
diethyloxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 586.10 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethyloxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 138401410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).