tris(tetrakis(2,4-dimethylphenyl)azanium);borate

C96H108BN3O3 — CID 175371398

IUPACtris(tetrakis(2,4-dimethylphenyl)azanium);borate
SMILESCc1ccc([N+](c2ccc(C)cc2C)(c2ccc(C)cc2C)c2ccc(C)cc2C)c(C)c1.Cc1ccc([N+](c2ccc(C)cc2C)(c2ccc(C)cc2C)c2ccc(C)cc2C)c(C)c1.Cc1ccc([N+](c2ccc(C)cc2C)(c2ccc(C)cc2C)c2ccc(C)cc2C)c(C)c1.[O-]B([O-])[O-]
InChIInChI=1S/3C32H36N.BO3/c3*1-21-9-13-29(25(5)17-21)33(30-14-10-22(2)18-26(30)6,31-15-11-23(3)19-27(31)7)32-16-12-24(4)20-28(32)8;2-1(3)4/h3*9-20H,1-8H3;/q3*+1;-3
InChIKeyGINNAVJTVUCCEZ-UHFFFAOYSA-N
MW1362.75 g/mol
LogP24.42
Rot. Bonds12

About tris(tetrakis(2,4-dimethylphenyl)azanium);borate

tris(tetrakis(2,4-dimethylphenyl)azanium);borate (PubChem CID 175371398) has the molecular formula C96H108BN3O3 and a molecular weight of 1362.75 g/mol. Its IUPAC name is tris(tetrakis(2,4-dimethylphenyl)azanium);borate.

Molecular Properties

Compound Nametris(tetrakis(2,4-dimethylphenyl)azanium);borate
PubChem CID175371398
Molecular FormulaC96H108BN3O3
Molecular Weight1362.75 g/mol
Exact Mass1361.85
IUPAC Nametris(tetrakis(2,4-dimethylphenyl)azanium);borate
SMILESCc1ccc([N+](c2ccc(C)cc2C)(c2ccc(C)cc2C)c2ccc(C)cc2C)c(C)c1.Cc1ccc([N+](c2ccc(C)cc2C)(c2ccc(C)cc2C)c2ccc(C)cc2C)c(C)c1.Cc1ccc([N+](c2ccc(C)cc2C)(c2ccc(C)cc2C)c2ccc(C)cc2C)c(C)c1.[O-]B([O-])[O-]
InChIInChI=1S/3C32H36N.BO3/c3*1-21-9-13-29(25(5)17-21)33(30-14-10-22(2)18-26(30)6,31-15-11-23(3)19-27(31)7)32-16-12-24(4)20-28(32)8;2-1(3)4/h3*9-20H,1-8H3;/q3*+1;-3
InChIKeyGINNAVJTVUCCEZ-UHFFFAOYSA-N
XLogP24.42
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001362.75
LogP ≤ 524.42
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'}

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Frequently Asked Questions

What is the IUPAC name of tris(tetrakis(2,4-dimethylphenyl)azanium);borate?
The IUPAC name of tris(tetrakis(2,4-dimethylphenyl)azanium);borate (CID 175371398) is tris(tetrakis(2,4-dimethylphenyl)azanium);borate.
What is the SMILES notation for tris(tetrakis(2,4-dimethylphenyl)azanium);borate?
The canonical SMILES for tris(tetrakis(2,4-dimethylphenyl)azanium);borate is Cc1ccc([N+](c2ccc(C)cc2C)(c2ccc(C)cc2C)c2ccc(C)cc2C)c(C)c1.Cc1ccc([N+](c2ccc(C)cc2C)(c2ccc(C)cc2C)c2ccc(C)cc2C)c(C)c1.Cc1ccc([N+](c2ccc(C)cc2C)(c2ccc(C)cc2C)c2ccc(C)cc2C)c(C)c1.[O-]B([O-])[O-].
What is the InChIKey of tris(tetrakis(2,4-dimethylphenyl)azanium);borate?
The InChIKey is GINNAVJTVUCCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C32H36N.BO3/c3*1-21-9-13-29(25(5)17-21)33(30-14-10-22(2)18-26(30)6,31-15-11-23(3)19-27(31)7)32-16-12-24(4)20-28(32)8;2-1(3)4/h3*9-20H,1-8H3;/q3*+1;-3.
What are the key properties of tris(tetrakis(2,4-dimethylphenyl)azanium);borate?
tris(tetrakis(2,4-dimethylphenyl)azanium);borate has a molecular weight of 1362.75 g/mol, XLogP of 24.42, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(tetrakis(2,4-dimethylphenyl)azanium);borate is sourced from PubChem (CID 175371398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).