tert-butyl-tris(4-chlorophenyl)boranuide

C22H21BCl3- — CID 18982247

IUPACtert-butyl-tris(4-chlorophenyl)boranuide
SMILESCC(C)(C)[B-](c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H21BCl3/c1-22(2,3)23(16-4-10-19(24)11-5-16,17-6-12-20(25)13-7-17)18-8-14-21(26)15-9-18/h4-15H,1-3H3/q-1
InChIKeyOHWIXXRROKWZLU-UHFFFAOYSA-N
MW402.58 g/mol
LogP5.92
Rot. Bonds3

About tert-butyl-tris(4-chlorophenyl)boranuide

tert-butyl-tris(4-chlorophenyl)boranuide (PubChem CID 18982247) has the molecular formula C22H21BCl3- and a molecular weight of 402.58 g/mol. Its IUPAC name is tert-butyl-tris(4-chlorophenyl)boranuide.

Molecular Properties

Compound Nametert-butyl-tris(4-chlorophenyl)boranuide
PubChem CID18982247
Molecular FormulaC22H21BCl3-
Molecular Weight402.58 g/mol
Exact Mass401.08
IUPAC Nametert-butyl-tris(4-chlorophenyl)boranuide
SMILESCC(C)(C)[B-](c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H21BCl3/c1-22(2,3)23(16-4-10-19(24)11-5-16,17-6-12-20(25)13-7-17)18-8-14-21(26)15-9-18/h4-15H,1-3H3/q-1
InChIKeyOHWIXXRROKWZLU-UHFFFAOYSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze tert-butyl-tris(4-chlorophenyl)boranuide 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 tert-butyl-tris(4-chlorophenyl)boranuide?
The IUPAC name of tert-butyl-tris(4-chlorophenyl)boranuide (CID 18982247) is tert-butyl-tris(4-chlorophenyl)boranuide.
What is the SMILES notation for tert-butyl-tris(4-chlorophenyl)boranuide?
The canonical SMILES for tert-butyl-tris(4-chlorophenyl)boranuide is CC(C)(C)[B-](c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl-tris(4-chlorophenyl)boranuide?
The InChIKey is OHWIXXRROKWZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BCl3/c1-22(2,3)23(16-4-10-19(24)11-5-16,17-6-12-20(25)13-7-17)18-8-14-21(26)15-9-18/h4-15H,1-3H3/q-1.
What are the key properties of tert-butyl-tris(4-chlorophenyl)boranuide?
tert-butyl-tris(4-chlorophenyl)boranuide has a molecular weight of 402.58 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-tris(4-chlorophenyl)boranuide is sourced from PubChem (CID 18982247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).