tris(diphenyloxidanium);borate

C36H33BO6 — CID 140992233

IUPACtris(diphenyloxidanium);borate
SMILES[O-]B([O-])[O-].c1ccc([OH+]c2ccccc2)cc1.c1ccc([OH+]c2ccccc2)cc1.c1ccc([OH+]c2ccccc2)cc1
InChIInChI=1S/3C12H10O.BO3/c3*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3)4/h3*1-10H;/q;;;-3/p+3
InChIKeySBFZFPIRODCOLB-UHFFFAOYSA-Q
MW572.47 g/mol
LogP6.08
Rot. Bonds6

About tris(diphenyloxidanium);borate

tris(diphenyloxidanium);borate (PubChem CID 140992233) has the molecular formula C36H33BO6 and a molecular weight of 572.47 g/mol. Its IUPAC name is tris(diphenyloxidanium);borate.

Molecular Properties

Compound Nametris(diphenyloxidanium);borate
PubChem CID140992233
Molecular FormulaC36H33BO6
Molecular Weight572.47 g/mol
Exact Mass572.24
IUPAC Nametris(diphenyloxidanium);borate
SMILES[O-]B([O-])[O-].c1ccc([OH+]c2ccccc2)cc1.c1ccc([OH+]c2ccccc2)cc1.c1ccc([OH+]c2ccccc2)cc1
InChIInChI=1S/3C12H10O.BO3/c3*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3)4/h3*1-10H;/q;;;-3/p+3
InChIKeySBFZFPIRODCOLB-UHFFFAOYSA-Q
XLogP6.08
TPSA107.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.47
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(diphenyloxidanium);borate?
The IUPAC name of tris(diphenyloxidanium);borate (CID 140992233) is tris(diphenyloxidanium);borate.
What is the SMILES notation for tris(diphenyloxidanium);borate?
The canonical SMILES for tris(diphenyloxidanium);borate is [O-]B([O-])[O-].c1ccc([OH+]c2ccccc2)cc1.c1ccc([OH+]c2ccccc2)cc1.c1ccc([OH+]c2ccccc2)cc1.
What is the InChIKey of tris(diphenyloxidanium);borate?
The InChIKey is SBFZFPIRODCOLB-UHFFFAOYSA-Q. The full InChI is InChI=1S/3C12H10O.BO3/c3*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3)4/h3*1-10H;/q;;;-3/p+3.
What are the key properties of tris(diphenyloxidanium);borate?
tris(diphenyloxidanium);borate has a molecular weight of 572.47 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(diphenyloxidanium);borate is sourced from PubChem (CID 140992233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).