(4-tert-butylphenyl)boronic acid;3-(4-tert-butylphenyl)pyridine

C25H32BNO2 — CID 165063634

IUPAC(4-tert-butylphenyl)boronic acid;3-(4-tert-butylphenyl)pyridine
SMILESCC(C)(C)c1ccc(-c2cccnc2)cc1.CC(C)(C)c1ccc(B(O)O)cc1
InChIInChI=1S/C15H17N.C10H15BO2/c1-15(2,3)14-8-6-12(7-9-14)13-5-4-10-16-11-13;1-10(2,3)8-4-6-9(7-5-8)11(12)13/h4-11H,1-3H3;4-7,12-13H,1-3H3
InChIKeyRPLXEGLREVHEGX-UHFFFAOYSA-N
MW389.35 g/mol
LogP4.71
Rot. Bonds2

About (4-tert-butylphenyl)boronic acid;3-(4-tert-butylphenyl)pyridine

(4-tert-butylphenyl)boronic acid;3-(4-tert-butylphenyl)pyridine (PubChem CID 165063634) has the molecular formula C25H32BNO2 and a molecular weight of 389.35 g/mol. Its IUPAC name is (4-tert-butylphenyl)boronic acid;3-(4-tert-butylphenyl)pyridine.

Molecular Properties

Compound Name(4-tert-butylphenyl)boronic acid;3-(4-tert-butylphenyl)pyridine
PubChem CID165063634
Molecular FormulaC25H32BNO2
Molecular Weight389.35 g/mol
Exact Mass389.25
IUPAC Name(4-tert-butylphenyl)boronic acid;3-(4-tert-butylphenyl)pyridine
SMILESCC(C)(C)c1ccc(-c2cccnc2)cc1.CC(C)(C)c1ccc(B(O)O)cc1
InChIInChI=1S/C15H17N.C10H15BO2/c1-15(2,3)14-8-6-12(7-9-14)13-5-4-10-16-11-13;1-10(2,3)8-4-6-9(7-5-8)11(12)13/h4-11H,1-3H3;4-7,12-13H,1-3H3
InChIKeyRPLXEGLREVHEGX-UHFFFAOYSA-N
XLogP4.71
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-tert-butylphenyl)boronic acid;3-(4-tert-butylphenyl)pyridine 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 (4-tert-butylphenyl)boronic acid;3-(4-tert-butylphenyl)pyridine?
The IUPAC name of (4-tert-butylphenyl)boronic acid;3-(4-tert-butylphenyl)pyridine (CID 165063634) is (4-tert-butylphenyl)boronic acid;3-(4-tert-butylphenyl)pyridine.
What is the SMILES notation for (4-tert-butylphenyl)boronic acid;3-(4-tert-butylphenyl)pyridine?
The canonical SMILES for (4-tert-butylphenyl)boronic acid;3-(4-tert-butylphenyl)pyridine is CC(C)(C)c1ccc(-c2cccnc2)cc1.CC(C)(C)c1ccc(B(O)O)cc1.
What is the InChIKey of (4-tert-butylphenyl)boronic acid;3-(4-tert-butylphenyl)pyridine?
The InChIKey is RPLXEGLREVHEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N.C10H15BO2/c1-15(2,3)14-8-6-12(7-9-14)13-5-4-10-16-11-13;1-10(2,3)8-4-6-9(7-5-8)11(12)13/h4-11H,1-3H3;4-7,12-13H,1-3H3.
What are the key properties of (4-tert-butylphenyl)boronic acid;3-(4-tert-butylphenyl)pyridine?
(4-tert-butylphenyl)boronic acid;3-(4-tert-butylphenyl)pyridine has a molecular weight of 389.35 g/mol, XLogP of 4.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)boronic acid;3-(4-tert-butylphenyl)pyridine is sourced from PubChem (CID 165063634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).