2-(2-diphenylphosphorylphenyl)-1,3,2-benzodioxaborole

C24H18BO3P — CID 101460337

IUPAC2-(2-diphenylphosphorylphenyl)-1,3,2-benzodioxaborole
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccccc1B1Oc2ccccc2O1
InChIInChI=1S/C24H18BO3P/c26-29(19-11-3-1-4-12-19,20-13-5-2-6-14-20)24-18-10-7-15-21(24)25-27-22-16-8-9-17-23(22)28-25/h1-18H
InChIKeyQBKSFQXXCKHTCX-UHFFFAOYSA-N
MW396.19 g/mol
LogP3.49
Rot. Bonds4

About 2-(2-diphenylphosphorylphenyl)-1,3,2-benzodioxaborole

2-(2-diphenylphosphorylphenyl)-1,3,2-benzodioxaborole (PubChem CID 101460337) has the molecular formula C24H18BO3P and a molecular weight of 396.19 g/mol. Its IUPAC name is 2-(2-diphenylphosphorylphenyl)-1,3,2-benzodioxaborole.

Molecular Properties

Compound Name2-(2-diphenylphosphorylphenyl)-1,3,2-benzodioxaborole
PubChem CID101460337
Molecular FormulaC24H18BO3P
Molecular Weight396.19 g/mol
Exact Mass396.11
IUPAC Name2-(2-diphenylphosphorylphenyl)-1,3,2-benzodioxaborole
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccccc1B1Oc2ccccc2O1
InChIInChI=1S/C24H18BO3P/c26-29(19-11-3-1-4-12-19,20-13-5-2-6-14-20)24-18-10-7-15-21(24)25-27-22-16-8-9-17-23(22)28-25/h1-18H
InChIKeyQBKSFQXXCKHTCX-UHFFFAOYSA-N
XLogP3.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.19
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-diphenylphosphorylphenyl)-1,3,2-benzodioxaborole?
The IUPAC name of 2-(2-diphenylphosphorylphenyl)-1,3,2-benzodioxaborole (CID 101460337) is 2-(2-diphenylphosphorylphenyl)-1,3,2-benzodioxaborole.
What is the SMILES notation for 2-(2-diphenylphosphorylphenyl)-1,3,2-benzodioxaborole?
The canonical SMILES for 2-(2-diphenylphosphorylphenyl)-1,3,2-benzodioxaborole is O=P(c1ccccc1)(c1ccccc1)c1ccccc1B1Oc2ccccc2O1.
What is the InChIKey of 2-(2-diphenylphosphorylphenyl)-1,3,2-benzodioxaborole?
The InChIKey is QBKSFQXXCKHTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BO3P/c26-29(19-11-3-1-4-12-19,20-13-5-2-6-14-20)24-18-10-7-15-21(24)25-27-22-16-8-9-17-23(22)28-25/h1-18H.
What are the key properties of 2-(2-diphenylphosphorylphenyl)-1,3,2-benzodioxaborole?
2-(2-diphenylphosphorylphenyl)-1,3,2-benzodioxaborole has a molecular weight of 396.19 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-diphenylphosphorylphenyl)-1,3,2-benzodioxaborole is sourced from PubChem (CID 101460337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).