5,5-dimethyl-2-(4-phenylphenyl)-1,3,2-dioxaborinane

C17H19BO2 — CID 71366217

IUPAC5,5-dimethyl-2-(4-phenylphenyl)-1,3,2-dioxaborinane
SMILESCC1(C)COB(c2ccc(-c3ccccc3)cc2)OC1
InChIInChI=1S/C17H19BO2/c1-17(2)12-19-18(20-13-17)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3
InChIKeyYDDJRASPLUZILE-UHFFFAOYSA-N
MW266.15 g/mol
LogP3.12
Rot. Bonds2

About 5,5-dimethyl-2-(4-phenylphenyl)-1,3,2-dioxaborinane

5,5-dimethyl-2-(4-phenylphenyl)-1,3,2-dioxaborinane (PubChem CID 71366217) has the molecular formula C17H19BO2 and a molecular weight of 266.15 g/mol. Its IUPAC name is 5,5-dimethyl-2-(4-phenylphenyl)-1,3,2-dioxaborinane.

Molecular Properties

Compound Name5,5-dimethyl-2-(4-phenylphenyl)-1,3,2-dioxaborinane
PubChem CID71366217
Molecular FormulaC17H19BO2
Molecular Weight266.15 g/mol
Exact Mass266.15
IUPAC Name5,5-dimethyl-2-(4-phenylphenyl)-1,3,2-dioxaborinane
SMILESCC1(C)COB(c2ccc(-c3ccccc3)cc2)OC1
InChIInChI=1S/C17H19BO2/c1-17(2)12-19-18(20-13-17)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3
InChIKeyYDDJRASPLUZILE-UHFFFAOYSA-N
XLogP3.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.15
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5,5-dimethyl-2-(4-phenylphenyl)-1,3,2-dioxaborinane?
The IUPAC name of 5,5-dimethyl-2-(4-phenylphenyl)-1,3,2-dioxaborinane (CID 71366217) is 5,5-dimethyl-2-(4-phenylphenyl)-1,3,2-dioxaborinane.
What is the SMILES notation for 5,5-dimethyl-2-(4-phenylphenyl)-1,3,2-dioxaborinane?
The canonical SMILES for 5,5-dimethyl-2-(4-phenylphenyl)-1,3,2-dioxaborinane is CC1(C)COB(c2ccc(-c3ccccc3)cc2)OC1.
What is the InChIKey of 5,5-dimethyl-2-(4-phenylphenyl)-1,3,2-dioxaborinane?
The InChIKey is YDDJRASPLUZILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BO2/c1-17(2)12-19-18(20-13-17)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-(4-phenylphenyl)-1,3,2-dioxaborinane?
5,5-dimethyl-2-(4-phenylphenyl)-1,3,2-dioxaborinane has a molecular weight of 266.15 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(4-phenylphenyl)-1,3,2-dioxaborinane is sourced from PubChem (CID 71366217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).