[6-(4-fluorophenyl)-6,6-diphenylhexoxy]boronic acid

C24H26BFO3 — CID 174057043

IUPAC[6-(4-fluorophenyl)-6,6-diphenylhexoxy]boronic acid
SMILESOB(O)OCCCCCC(c1ccccc1)(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C24H26BFO3/c26-23-16-14-22(15-17-23)24(20-10-4-1-5-11-20,21-12-6-2-7-13-21)18-8-3-9-19-29-25(27)28/h1-2,4-7,10-17,27-28H,3,8-9,18-19H2
InChIKeyXPTWQTVNIGPUDF-UHFFFAOYSA-N
MW392.28 g/mol
LogP4.71
Rot. Bonds10

About [6-(4-fluorophenyl)-6,6-diphenylhexoxy]boronic acid

[6-(4-fluorophenyl)-6,6-diphenylhexoxy]boronic acid (PubChem CID 174057043) has the molecular formula C24H26BFO3 and a molecular weight of 392.28 g/mol. Its IUPAC name is [6-(4-fluorophenyl)-6,6-diphenylhexoxy]boronic acid.

Molecular Properties

Compound Name[6-(4-fluorophenyl)-6,6-diphenylhexoxy]boronic acid
PubChem CID174057043
Molecular FormulaC24H26BFO3
Molecular Weight392.28 g/mol
Exact Mass392.20
IUPAC Name[6-(4-fluorophenyl)-6,6-diphenylhexoxy]boronic acid
SMILESOB(O)OCCCCCC(c1ccccc1)(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C24H26BFO3/c26-23-16-14-22(15-17-23)24(20-10-4-1-5-11-20,21-12-6-2-7-13-21)18-8-3-9-19-29-25(27)28/h1-2,4-7,10-17,27-28H,3,8-9,18-19H2
InChIKeyXPTWQTVNIGPUDF-UHFFFAOYSA-N
XLogP4.71
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

lithium;hydride;4,4,4-triphenylbutoxyboronic acid
CID 173103949
tetramethylazanium;4,4,4-triphenylbutoxyboronic acid
CID 19790640
6,6,6-tris(4-chlorophenyl)hexoxyboronic acid
CID 172634152
13,13,13-triphenyltridecan-1-ol
CID 150406449
diazanium;dioxido(4,4,4-triphenylbutoxy)borane
CID 67565770
10,10,10-triphenyldecylphosphanium bromide
CID 69307814
13,13,13-triphenyltridecylphosphanium bromide
CID 71354528
4,4,4-tris(4-fluorophenyl)butyl-λ2-stannane
CID 173182288
6,6,6-tris(3-fluorophenyl)hexylboronic acid
CID 141147481
14,14,14-triphenyltetradecylazanium bromide
CID 69305418
4-(7,7,7-triphenylheptoxy)benzoate
CID 101047769
4-phenylmethoxybutoxyboronic acid
CID 101443000

Frequently Asked Questions

What is the IUPAC name of [6-(4-fluorophenyl)-6,6-diphenylhexoxy]boronic acid?
The IUPAC name of [6-(4-fluorophenyl)-6,6-diphenylhexoxy]boronic acid (CID 174057043) is [6-(4-fluorophenyl)-6,6-diphenylhexoxy]boronic acid.
What is the SMILES notation for [6-(4-fluorophenyl)-6,6-diphenylhexoxy]boronic acid?
The canonical SMILES for [6-(4-fluorophenyl)-6,6-diphenylhexoxy]boronic acid is OB(O)OCCCCCC(c1ccccc1)(c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of [6-(4-fluorophenyl)-6,6-diphenylhexoxy]boronic acid?
The InChIKey is XPTWQTVNIGPUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BFO3/c26-23-16-14-22(15-17-23)24(20-10-4-1-5-11-20,21-12-6-2-7-13-21)18-8-3-9-19-29-25(27)28/h1-2,4-7,10-17,27-28H,3,8-9,18-19H2.
What are the key properties of [6-(4-fluorophenyl)-6,6-diphenylhexoxy]boronic acid?
[6-(4-fluorophenyl)-6,6-diphenylhexoxy]boronic acid has a molecular weight of 392.28 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluorophenyl)-6,6-diphenylhexoxy]boronic acid is sourced from PubChem (CID 174057043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).