1,4-ditert-butyl-1,4-azaborinine

C12H22BN — CID 71472840

IUPAC1,4-ditert-butyl-1,4-azaborinine
SMILESCC(C)(C)B1C=CN(C(C)(C)C)C=C1
InChIInChI=1S/C12H22BN/c1-11(2,3)13-7-9-14(10-8-13)12(4,5)6/h7-10H,1-6H3
InChIKeyZHTICCCPMMIOHB-UHFFFAOYSA-N
MW191.13 g/mol
LogP3.50
Rot. Bonds

About 1,4-ditert-butyl-1,4-azaborinine

1,4-ditert-butyl-1,4-azaborinine (PubChem CID 71472840) has the molecular formula C12H22BN and a molecular weight of 191.13 g/mol. Its IUPAC name is 1,4-ditert-butyl-1,4-azaborinine.

Molecular Properties

Compound Name1,4-ditert-butyl-1,4-azaborinine
PubChem CID71472840
Molecular FormulaC12H22BN
Molecular Weight191.13 g/mol
Exact Mass191.18
IUPAC Name1,4-ditert-butyl-1,4-azaborinine
SMILESCC(C)(C)B1C=CN(C(C)(C)C)C=C1
InChIInChI=1S/C12H22BN/c1-11(2,3)13-7-9-14(10-8-13)12(4,5)6/h7-10H,1-6H3
InChIKeyZHTICCCPMMIOHB-UHFFFAOYSA-N
XLogP3.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.13
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,4-ditert-butyl-1,4-azaborinine 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 1,4-ditert-butyl-1,4-azaborinine?
The IUPAC name of 1,4-ditert-butyl-1,4-azaborinine (CID 71472840) is 1,4-ditert-butyl-1,4-azaborinine.
What is the SMILES notation for 1,4-ditert-butyl-1,4-azaborinine?
The canonical SMILES for 1,4-ditert-butyl-1,4-azaborinine is CC(C)(C)B1C=CN(C(C)(C)C)C=C1.
What is the InChIKey of 1,4-ditert-butyl-1,4-azaborinine?
The InChIKey is ZHTICCCPMMIOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BN/c1-11(2,3)13-7-9-14(10-8-13)12(4,5)6/h7-10H,1-6H3.
What are the key properties of 1,4-ditert-butyl-1,4-azaborinine?
1,4-ditert-butyl-1,4-azaborinine has a molecular weight of 191.13 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-1,4-azaborinine is sourced from PubChem (CID 71472840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).