lithium;hydride;4,4,4-triphenylbutoxyboronic acid

C22H24BLiO3 — CID 173103949

IUPAClithium;hydride;4,4,4-triphenylbutoxyboronic acid
SMILESOB(O)OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.[H-].[Li+]
InChIInChI=1S/C22H23BO3.Li.H/c24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;;/h1-9,11-16,24-25H,10,17-18H2;;/q;+1;-1
InChIKeyKRNKTAQJKYQYKB-UHFFFAOYSA-N
MW354.18 g/mol
LogP0.90
Rot. Bonds8

About lithium;hydride;4,4,4-triphenylbutoxyboronic acid

lithium;hydride;4,4,4-triphenylbutoxyboronic acid (PubChem CID 173103949) has the molecular formula C22H24BLiO3 and a molecular weight of 354.18 g/mol. Its IUPAC name is lithium;hydride;4,4,4-triphenylbutoxyboronic acid.

Molecular Properties

Compound Namelithium;hydride;4,4,4-triphenylbutoxyboronic acid
PubChem CID173103949
Molecular FormulaC22H24BLiO3
Molecular Weight354.18 g/mol
Exact Mass354.20
IUPAC Namelithium;hydride;4,4,4-triphenylbutoxyboronic acid
SMILESOB(O)OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.[H-].[Li+]
InChIInChI=1S/C22H23BO3.Li.H/c24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;;/h1-9,11-16,24-25H,10,17-18H2;;/q;+1;-1
InChIKeyKRNKTAQJKYQYKB-UHFFFAOYSA-N
XLogP0.90
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 50.90
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

tetramethylazanium;4,4,4-triphenylbutoxyboronic acid
CID 19790640
[6-(4-fluorophenyl)-6,6-diphenylhexoxy]boronic acid
CID 174057043
diazanium;dioxido(4,4,4-triphenylbutoxy)borane
CID 67565770
6,6,6-tris(4-chlorophenyl)hexoxyboronic acid
CID 172634152
13,13,13-triphenyltridecan-1-ol
CID 150406449
methyl-oxo-(4,4,4-triphenylbutoxy)phosphanium
CID 162300033
CID 158585281
CID 158585281
[dimethyl(phenacyl)-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid
CID 67649725
CID 123237849
CID 123237849
4,4,4-triphenylbutyl 3-oxobutanoate
CID 174480390
4-phenylmethoxybutoxyboronic acid
CID 101443000
[(4-cyanophenyl)methyl-diphenyl-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid
CID 67651174

Frequently Asked Questions

What is the IUPAC name of lithium;hydride;4,4,4-triphenylbutoxyboronic acid?
The IUPAC name of lithium;hydride;4,4,4-triphenylbutoxyboronic acid (CID 173103949) is lithium;hydride;4,4,4-triphenylbutoxyboronic acid.
What is the SMILES notation for lithium;hydride;4,4,4-triphenylbutoxyboronic acid?
The canonical SMILES for lithium;hydride;4,4,4-triphenylbutoxyboronic acid is OB(O)OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.[H-].[Li+].
What is the InChIKey of lithium;hydride;4,4,4-triphenylbutoxyboronic acid?
The InChIKey is KRNKTAQJKYQYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BO3.Li.H/c24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;;/h1-9,11-16,24-25H,10,17-18H2;;/q;+1;-1.
What are the key properties of lithium;hydride;4,4,4-triphenylbutoxyboronic acid?
lithium;hydride;4,4,4-triphenylbutoxyboronic acid has a molecular weight of 354.18 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;hydride;4,4,4-triphenylbutoxyboronic acid is sourced from PubChem (CID 173103949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).