4-tert-butyl-1-(2,2-dimethylpropyl)-4H-borinine

C14H25B — CID 140994031

IUPAC4-tert-butyl-1-(2,2-dimethylpropyl)-4H-borinine
SMILESCC(C)(C)CB1C=CC(C(C)(C)C)C=C1
InChIInChI=1S/C14H25B/c1-13(2,3)11-15-9-7-12(8-10-15)14(4,5)6/h7-10,12H,11H2,1-6H3
InChIKeyXBBHIXPHYBEXPL-UHFFFAOYSA-N
MW204.17 g/mol
LogP4.39
Rot. Bonds1

About 4-tert-butyl-1-(2,2-dimethylpropyl)-4H-borinine

4-tert-butyl-1-(2,2-dimethylpropyl)-4H-borinine (PubChem CID 140994031) has the molecular formula C14H25B and a molecular weight of 204.17 g/mol. Its IUPAC name is 4-tert-butyl-1-(2,2-dimethylpropyl)-4H-borinine.

Molecular Properties

Compound Name4-tert-butyl-1-(2,2-dimethylpropyl)-4H-borinine
PubChem CID140994031
Molecular FormulaC14H25B
Molecular Weight204.17 g/mol
Exact Mass204.20
IUPAC Name4-tert-butyl-1-(2,2-dimethylpropyl)-4H-borinine
SMILESCC(C)(C)CB1C=CC(C(C)(C)C)C=C1
InChIInChI=1S/C14H25B/c1-13(2,3)11-15-9-7-12(8-10-15)14(4,5)6/h7-10,12H,11H2,1-6H3
InChIKeyXBBHIXPHYBEXPL-UHFFFAOYSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.17
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(2,2-dimethylpropyl)-4H-borinine?
The IUPAC name of 4-tert-butyl-1-(2,2-dimethylpropyl)-4H-borinine (CID 140994031) is 4-tert-butyl-1-(2,2-dimethylpropyl)-4H-borinine.
What is the SMILES notation for 4-tert-butyl-1-(2,2-dimethylpropyl)-4H-borinine?
The canonical SMILES for 4-tert-butyl-1-(2,2-dimethylpropyl)-4H-borinine is CC(C)(C)CB1C=CC(C(C)(C)C)C=C1.
What is the InChIKey of 4-tert-butyl-1-(2,2-dimethylpropyl)-4H-borinine?
The InChIKey is XBBHIXPHYBEXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25B/c1-13(2,3)11-15-9-7-12(8-10-15)14(4,5)6/h7-10,12H,11H2,1-6H3.
What are the key properties of 4-tert-butyl-1-(2,2-dimethylpropyl)-4H-borinine?
4-tert-butyl-1-(2,2-dimethylpropyl)-4H-borinine has a molecular weight of 204.17 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(2,2-dimethylpropyl)-4H-borinine is sourced from PubChem (CID 140994031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).