hydroxy-[1,1,2-tris(4-fluorophenyl)hexoxy]borinate;tetramethylazanium

C28H35BF3NO3 — CID 173097118

IUPAChydroxy-[1,1,2-tris(4-fluorophenyl)hexoxy]borinate;tetramethylazanium
SMILESCCCCC(c1ccc(F)cc1)C(OB([O-])O)(c1ccc(F)cc1)c1ccc(F)cc1.C[N+](C)(C)C
InChIInChI=1S/C24H23BF3O3.C4H12N/c1-2-3-4-23(17-5-11-20(26)12-6-17)24(31-25(29)30,18-7-13-21(27)14-8-18)19-9-15-22(28)16-10-19;1-5(2,3)4/h5-16,23,29H,2-4H2,1H3;1-4H3/q-1;+1
InChIKeyPKLMVEXMFWHVHK-UHFFFAOYSA-N
MW501.40 g/mol
LogP5.00
Rot. Bonds9

About hydroxy-[1,1,2-tris(4-fluorophenyl)hexoxy]borinate;tetramethylazanium

hydroxy-[1,1,2-tris(4-fluorophenyl)hexoxy]borinate;tetramethylazanium (PubChem CID 173097118) has the molecular formula C28H35BF3NO3 and a molecular weight of 501.40 g/mol. Its IUPAC name is hydroxy-[1,1,2-tris(4-fluorophenyl)hexoxy]borinate;tetramethylazanium.

Molecular Properties

Compound Namehydroxy-[1,1,2-tris(4-fluorophenyl)hexoxy]borinate;tetramethylazanium
PubChem CID173097118
Molecular FormulaC28H35BF3NO3
Molecular Weight501.40 g/mol
Exact Mass501.27
IUPAC Namehydroxy-[1,1,2-tris(4-fluorophenyl)hexoxy]borinate;tetramethylazanium
SMILESCCCCC(c1ccc(F)cc1)C(OB([O-])O)(c1ccc(F)cc1)c1ccc(F)cc1.C[N+](C)(C)C
InChIInChI=1S/C24H23BF3O3.C4H12N/c1-2-3-4-23(17-5-11-20(26)12-6-17)24(31-25(29)30,18-7-13-21(27)14-8-18)19-9-15-22(28)16-10-19;1-5(2,3)4/h5-16,23,29H,2-4H2,1H3;1-4H3/q-1;+1
InChIKeyPKLMVEXMFWHVHK-UHFFFAOYSA-N
XLogP5.00
TPSA52.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.40
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dioxido-[1,1,2-tris(4-methoxyphenyl)hexoxy]borane;tetramethylazanium
CID 18696324
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CID 21304853
2-hydroxyethyl(trimethyl)azanium;hydroxy(1,1,2-triphenylbutoxy)borinate
CID 173335294
hydroxy-[1,1,2-tris(3-fluorophenyl)butoxy]borinate;tetraethylazanium
CID 173097114
2-(4-fluorophenyl)hexan-1-amine
CID 79442321
1-fluoro-4-octan-4-ylbenzene
CID 70993007
1-(4-fluorophenyl)pentan-1-amine;hydrochloride
CID 86262916
1-(4-fluorophenyl)dodecan-1-ol
CID 65426373
1-fluoro-4-(2-methylheptan-3-yl)benzene
CID 57227852
1,1,1-trifluoro-3-[1-(4-fluorophenyl)pentylamino]propan-2-ol
CID 103778683
1-fluoro-4-[1-(4-methylphenyl)pentyl]benzene
CID 59102457
CID 173182289
CID 173182289

Frequently Asked Questions

What is the IUPAC name of hydroxy-[1,1,2-tris(4-fluorophenyl)hexoxy]borinate;tetramethylazanium?
The IUPAC name of hydroxy-[1,1,2-tris(4-fluorophenyl)hexoxy]borinate;tetramethylazanium (CID 173097118) is hydroxy-[1,1,2-tris(4-fluorophenyl)hexoxy]borinate;tetramethylazanium.
What is the SMILES notation for hydroxy-[1,1,2-tris(4-fluorophenyl)hexoxy]borinate;tetramethylazanium?
The canonical SMILES for hydroxy-[1,1,2-tris(4-fluorophenyl)hexoxy]borinate;tetramethylazanium is CCCCC(c1ccc(F)cc1)C(OB([O-])O)(c1ccc(F)cc1)c1ccc(F)cc1.C[N+](C)(C)C.
What is the InChIKey of hydroxy-[1,1,2-tris(4-fluorophenyl)hexoxy]borinate;tetramethylazanium?
The InChIKey is PKLMVEXMFWHVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BF3O3.C4H12N/c1-2-3-4-23(17-5-11-20(26)12-6-17)24(31-25(29)30,18-7-13-21(27)14-8-18)19-9-15-22(28)16-10-19;1-5(2,3)4/h5-16,23,29H,2-4H2,1H3;1-4H3/q-1;+1.
What are the key properties of hydroxy-[1,1,2-tris(4-fluorophenyl)hexoxy]borinate;tetramethylazanium?
hydroxy-[1,1,2-tris(4-fluorophenyl)hexoxy]borinate;tetramethylazanium has a molecular weight of 501.40 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[1,1,2-tris(4-fluorophenyl)hexoxy]borinate;tetramethylazanium is sourced from PubChem (CID 173097118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).