dibenzoyloxyboranyl benzoate

C21H15BO6 — CID 139803166

IUPACdibenzoyloxyboranyl benzoate
SMILESO=C(OB(OC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15BO6/c23-19(16-10-4-1-5-11-16)26-22(27-20(24)17-12-6-2-7-13-17)28-21(25)18-14-8-3-9-15-18/h1-15H
InChIKeyPOXZKOWZTFBWAY-UHFFFAOYSA-N
MW374.16 g/mol
LogP3.54
Rot. Bonds6

About dibenzoyloxyboranyl benzoate

dibenzoyloxyboranyl benzoate (PubChem CID 139803166) has the molecular formula C21H15BO6 and a molecular weight of 374.16 g/mol. Its IUPAC name is dibenzoyloxyboranyl benzoate.

Molecular Properties

Compound Namedibenzoyloxyboranyl benzoate
PubChem CID139803166
Molecular FormulaC21H15BO6
Molecular Weight374.16 g/mol
Exact Mass374.10
IUPAC Namedibenzoyloxyboranyl benzoate
SMILESO=C(OB(OC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15BO6/c23-19(16-10-4-1-5-11-16)26-22(27-20(24)17-12-6-2-7-13-17)28-21(25)18-14-8-3-9-15-18/h1-15H
InChIKeyPOXZKOWZTFBWAY-UHFFFAOYSA-N
XLogP3.54
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.16
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzoyloxy(chlorooxy)borinic acid
CID 174976696
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
argon;benzoyl benzenecarboperoxoate
CID 161437596
CID 19766641
CID 19766641
benzoyl benzenecarboperoxoate;hydron
CID 20524010
ethane;methoxymethane;methyl benzoate
CID 90999424
azanium benzenecarboperoxoate
CID 141076857
benzoyl benzenecarboperoxoate;trioxirane
CID 174834892
methyl benzoate azide
CID 161139797
Lithium benzoate, 99%
CID 57451198
methyl benzoate;propane-1,2,3-triol
CID 141209730

Frequently Asked Questions

What is the IUPAC name of dibenzoyloxyboranyl benzoate?
The IUPAC name of dibenzoyloxyboranyl benzoate (CID 139803166) is dibenzoyloxyboranyl benzoate.
What is the SMILES notation for dibenzoyloxyboranyl benzoate?
The canonical SMILES for dibenzoyloxyboranyl benzoate is O=C(OB(OC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of dibenzoyloxyboranyl benzoate?
The InChIKey is POXZKOWZTFBWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BO6/c23-19(16-10-4-1-5-11-16)26-22(27-20(24)17-12-6-2-7-13-17)28-21(25)18-14-8-3-9-15-18/h1-15H.
What are the key properties of dibenzoyloxyboranyl benzoate?
dibenzoyloxyboranyl benzoate has a molecular weight of 374.16 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzoyloxyboranyl benzoate is sourced from PubChem (CID 139803166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).