tribenzyl borate

C21H21BO3 — CID 17179

IUPACtribenzyl borate
SMILESc1ccc(COB(OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C21H21BO3/c1-4-10-19(11-5-1)16-23-22(24-17-20-12-6-2-7-13-20)25-18-21-14-8-3-9-15-21/h1-15H,16-18H2
InChIKeyIJJNTMLAAKKCML-UHFFFAOYSA-N
MW332.21 g/mol
LogP4.62
Rot. Bonds9

About tribenzyl borate

tribenzyl borate (PubChem CID 17179) has the molecular formula C21H21BO3 and a molecular weight of 332.21 g/mol. Its IUPAC name is tribenzyl borate.

Molecular Properties

Compound Nametribenzyl borate
PubChem CID17179
Molecular FormulaC21H21BO3
Molecular Weight332.21 g/mol
Exact Mass332.16
IUPAC Nametribenzyl borate
SMILESc1ccc(COB(OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C21H21BO3/c1-4-10-19(11-5-1)16-23-22(24-17-20-12-6-2-7-13-20)25-18-21-14-8-3-9-15-21/h1-15H,16-18H2
InChIKeyIJJNTMLAAKKCML-UHFFFAOYSA-N
XLogP4.62
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tribenzyl borate?
The IUPAC name of tribenzyl borate (CID 17179) is tribenzyl borate.
What is the SMILES notation for tribenzyl borate?
The canonical SMILES for tribenzyl borate is c1ccc(COB(OCc2ccccc2)OCc2ccccc2)cc1.
What is the InChIKey of tribenzyl borate?
The InChIKey is IJJNTMLAAKKCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BO3/c1-4-10-19(11-5-1)16-23-22(24-17-20-12-6-2-7-13-20)25-18-21-14-8-3-9-15-21/h1-15H,16-18H2.
What are the key properties of tribenzyl borate?
tribenzyl borate has a molecular weight of 332.21 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tribenzyl borate is sourced from PubChem (CID 17179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).