1,3,2-benzodioxaborol-2-yl(tritert-butyl)phosphanium

C18H31BO2P+ — CID 102392930

IUPAC1,3,2-benzodioxaborol-2-yl(tritert-butyl)phosphanium
SMILESCC(C)(C)[P+](B1Oc2ccccc2O1)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H31BO2P/c1-16(2,3)22(17(4,5)6,18(7,8)9)19-20-14-12-10-11-13-15(14)21-19/h10-13H,1-9H3/q+1
InChIKeyLDXUBQZBYHJNEK-UHFFFAOYSA-N
MW321.23 g/mol
LogP5.86
Rot. Bonds1

About 1,3,2-benzodioxaborol-2-yl(tritert-butyl)phosphanium

1,3,2-benzodioxaborol-2-yl(tritert-butyl)phosphanium (PubChem CID 102392930) has the molecular formula C18H31BO2P+ and a molecular weight of 321.23 g/mol. Its IUPAC name is 1,3,2-benzodioxaborol-2-yl(tritert-butyl)phosphanium.

Molecular Properties

Compound Name1,3,2-benzodioxaborol-2-yl(tritert-butyl)phosphanium
PubChem CID102392930
Molecular FormulaC18H31BO2P+
Molecular Weight321.23 g/mol
Exact Mass321.21
IUPAC Name1,3,2-benzodioxaborol-2-yl(tritert-butyl)phosphanium
SMILESCC(C)(C)[P+](B1Oc2ccccc2O1)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H31BO2P/c1-16(2,3)22(17(4,5)6,18(7,8)9)19-20-14-12-10-11-13-15(14)21-19/h10-13H,1-9H3/q+1
InChIKeyLDXUBQZBYHJNEK-UHFFFAOYSA-N
XLogP5.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.23
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,3,2-benzodioxaborol-2-yl(tritert-butyl)phosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3,2-benzodioxaborol-2-yl(tritert-butyl)phosphanium?
The IUPAC name of 1,3,2-benzodioxaborol-2-yl(tritert-butyl)phosphanium (CID 102392930) is 1,3,2-benzodioxaborol-2-yl(tritert-butyl)phosphanium.
What is the SMILES notation for 1,3,2-benzodioxaborol-2-yl(tritert-butyl)phosphanium?
The canonical SMILES for 1,3,2-benzodioxaborol-2-yl(tritert-butyl)phosphanium is CC(C)(C)[P+](B1Oc2ccccc2O1)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 1,3,2-benzodioxaborol-2-yl(tritert-butyl)phosphanium?
The InChIKey is LDXUBQZBYHJNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BO2P/c1-16(2,3)22(17(4,5)6,18(7,8)9)19-20-14-12-10-11-13-15(14)21-19/h10-13H,1-9H3/q+1.
What are the key properties of 1,3,2-benzodioxaborol-2-yl(tritert-butyl)phosphanium?
1,3,2-benzodioxaborol-2-yl(tritert-butyl)phosphanium has a molecular weight of 321.23 g/mol, XLogP of 5.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,2-benzodioxaborol-2-yl(tritert-butyl)phosphanium is sourced from PubChem (CID 102392930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).