tris(4-chlorophenyl) borate

C18H12BCl3O3 — CID 633786

IUPACtris(4-chlorophenyl) borate
SMILESClc1ccc(OB(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H12BCl3O3/c20-13-1-7-16(8-2-13)23-19(24-17-9-3-14(21)4-10-17)25-18-11-5-15(22)6-12-18/h1-12H
InChIKeyJOAZIIBFQMIXJM-UHFFFAOYSA-N
MW393.46 g/mol
LogP6.17
Rot. Bonds6

About tris(4-chlorophenyl) borate

tris(4-chlorophenyl) borate (PubChem CID 633786) has the molecular formula C18H12BCl3O3 and a molecular weight of 393.46 g/mol. Its IUPAC name is tris(4-chlorophenyl) borate.

Molecular Properties

Compound Nametris(4-chlorophenyl) borate
PubChem CID633786
Molecular FormulaC18H12BCl3O3
Molecular Weight393.46 g/mol
Exact Mass391.99
IUPAC Nametris(4-chlorophenyl) borate
SMILESClc1ccc(OB(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H12BCl3O3/c20-13-1-7-16(8-2-13)23-19(24-17-9-3-14(21)4-10-17)25-18-11-5-15(22)6-12-18/h1-12H
InChIKeyJOAZIIBFQMIXJM-UHFFFAOYSA-N
XLogP6.17
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.46
LogP ≤ 56.17
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 tris(4-chlorophenyl) borate?
The IUPAC name of tris(4-chlorophenyl) borate (CID 633786) is tris(4-chlorophenyl) borate.
What is the SMILES notation for tris(4-chlorophenyl) borate?
The canonical SMILES for tris(4-chlorophenyl) borate is Clc1ccc(OB(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of tris(4-chlorophenyl) borate?
The InChIKey is JOAZIIBFQMIXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BCl3O3/c20-13-1-7-16(8-2-13)23-19(24-17-9-3-14(21)4-10-17)25-18-11-5-15(22)6-12-18/h1-12H.
What are the key properties of tris(4-chlorophenyl) borate?
tris(4-chlorophenyl) borate has a molecular weight of 393.46 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-chlorophenyl) borate is sourced from PubChem (CID 633786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).