tris(tetrakis(4-chlorophenyl)azanium);borate

C72H48BCl12N3O3 — CID 162788109

IUPACtris(tetrakis(4-chlorophenyl)azanium);borate
SMILESClc1ccc([N+](c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.Clc1ccc([N+](c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.Clc1ccc([N+](c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.[O-]B([O-])[O-]
InChIInChI=1S/3C24H16Cl4N.BO3/c3*25-17-1-9-21(10-2-17)29(22-11-3-18(26)4-12-22,23-13-5-19(27)6-14-23)24-15-7-20(28)8-16-24;2-1(3)4/h3*1-16H;/q3*+1;-3
InChIKeyRCCTXJDEWUVEST-UHFFFAOYSA-N
MW1439.44 g/mol
LogP24.86
Rot. Bonds12

About tris(tetrakis(4-chlorophenyl)azanium);borate

tris(tetrakis(4-chlorophenyl)azanium);borate (PubChem CID 162788109) has the molecular formula C72H48BCl12N3O3 and a molecular weight of 1439.44 g/mol. Its IUPAC name is tris(tetrakis(4-chlorophenyl)azanium);borate.

Molecular Properties

Compound Nametris(tetrakis(4-chlorophenyl)azanium);borate
PubChem CID162788109
Molecular FormulaC72H48BCl12N3O3
Molecular Weight1439.44 g/mol
Exact Mass1433.01
IUPAC Nametris(tetrakis(4-chlorophenyl)azanium);borate
SMILESClc1ccc([N+](c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.Clc1ccc([N+](c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.Clc1ccc([N+](c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.[O-]B([O-])[O-]
InChIInChI=1S/3C24H16Cl4N.BO3/c3*25-17-1-9-21(10-2-17)29(22-11-3-18(26)4-12-22,23-13-5-19(27)6-14-23)24-15-7-20(28)8-16-24;2-1(3)4/h3*1-16H;/q3*+1;-3
InChIKeyRCCTXJDEWUVEST-UHFFFAOYSA-N
XLogP24.86
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001439.44
LogP ≤ 524.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tris(tetrakis(4-chlorophenyl)azanium);borate 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 tris(tetrakis(4-chlorophenyl)azanium);borate?
The IUPAC name of tris(tetrakis(4-chlorophenyl)azanium);borate (CID 162788109) is tris(tetrakis(4-chlorophenyl)azanium);borate.
What is the SMILES notation for tris(tetrakis(4-chlorophenyl)azanium);borate?
The canonical SMILES for tris(tetrakis(4-chlorophenyl)azanium);borate is Clc1ccc([N+](c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.Clc1ccc([N+](c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.Clc1ccc([N+](c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.[O-]B([O-])[O-].
What is the InChIKey of tris(tetrakis(4-chlorophenyl)azanium);borate?
The InChIKey is RCCTXJDEWUVEST-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H16Cl4N.BO3/c3*25-17-1-9-21(10-2-17)29(22-11-3-18(26)4-12-22,23-13-5-19(27)6-14-23)24-15-7-20(28)8-16-24;2-1(3)4/h3*1-16H;/q3*+1;-3.
What are the key properties of tris(tetrakis(4-chlorophenyl)azanium);borate?
tris(tetrakis(4-chlorophenyl)azanium);borate has a molecular weight of 1439.44 g/mol, XLogP of 24.86, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(tetrakis(4-chlorophenyl)azanium);borate is sourced from PubChem (CID 162788109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).