oxolan-1-ium-1-yl-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C22H8BF15O — CID 139103066

IUPACoxolan-1-ium-1-yl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[O+]2CCCC2)c(F)c1F
InChIInChI=1S/C22H8BF15O/c24-8-5(9(25)15(31)20(36)14(8)30)23(39-3-1-2-4-39,6-10(26)16(32)21(37)17(33)11(6)27)7-12(28)18(34)22(38)19(35)13(7)29/h1-4H2
InChIKeyAENYJENGLBVNMJ-UHFFFAOYSA-N
MW584.09 g/mol
LogP5.09
Rot. Bonds4

About oxolan-1-ium-1-yl-tris(2,3,4,5,6-pentafluorophenyl)boranuide

oxolan-1-ium-1-yl-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139103066) has the molecular formula C22H8BF15O and a molecular weight of 584.09 g/mol. Its IUPAC name is oxolan-1-ium-1-yl-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Nameoxolan-1-ium-1-yl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139103066
Molecular FormulaC22H8BF15O
Molecular Weight584.09 g/mol
Exact Mass584.04
IUPAC Nameoxolan-1-ium-1-yl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[O+]2CCCC2)c(F)c1F
InChIInChI=1S/C22H8BF15O/c24-8-5(9(25)15(31)20(36)14(8)30)23(39-3-1-2-4-39,6-10(26)16(32)21(37)17(33)11(6)27)7-12(28)18(34)22(38)19(35)13(7)29/h1-4H2
InChIKeyAENYJENGLBVNMJ-UHFFFAOYSA-N
XLogP5.09
TPSA2.70 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.09
LogP ≤ 55.09
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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Related Compounds

hydroxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 5246620
ruthenium(2+);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)
CID 140502353
dilithium;pentakis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)
CID 173034604
tris(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-methylboranuide
CID 101101216
carbanide;1,2-dimethylcyclopentane;methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;zirconium(3+)
CID 23229678
magnesium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;chloride
CID 175877855
Lithiumtetrakis(pentafluorophenyl)boric acid
CID 86750431
sodium difluoro-bis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 87367197
dichloro-bis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139101899
carbanylium;fluoromethane;trimethyl-(2,3,4,5,6-pentafluorophenyl)boranuide
CID 161118161
palladium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;acetate
CID 175989138
1,2,3,4,5-pentafluoro-6-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
CID 22497144

Frequently Asked Questions

What is the IUPAC name of oxolan-1-ium-1-yl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of oxolan-1-ium-1-yl-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139103066) is oxolan-1-ium-1-yl-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for oxolan-1-ium-1-yl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for oxolan-1-ium-1-yl-tris(2,3,4,5,6-pentafluorophenyl)boranuide is Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[O+]2CCCC2)c(F)c1F.
What is the InChIKey of oxolan-1-ium-1-yl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is AENYJENGLBVNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8BF15O/c24-8-5(9(25)15(31)20(36)14(8)30)23(39-3-1-2-4-39,6-10(26)16(32)21(37)17(33)11(6)27)7-12(28)18(34)22(38)19(35)13(7)29/h1-4H2.
What are the key properties of oxolan-1-ium-1-yl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
oxolan-1-ium-1-yl-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 584.09 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-1-ium-1-yl-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139103066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).