4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane

C14H17BO2 — CID 11736311

IUPAC4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(C#Cc2ccccc2)OC1(C)C
InChIInChI=1S/C14H17BO2/c1-13(2)14(3,4)17-15(16-13)11-10-12-8-6-5-7-9-12/h5-9H,1-4H3
InChIKeyVEIORNIWTVJLCN-UHFFFAOYSA-N
MW228.10 g/mol
LogP2.67
Rot. Bonds

About 4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane (PubChem CID 11736311) has the molecular formula C14H17BO2 and a molecular weight of 228.10 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane
PubChem CID11736311
Molecular FormulaC14H17BO2
Molecular Weight228.10 g/mol
Exact Mass228.13
IUPAC Name4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(C#Cc2ccccc2)OC1(C)C
InChIInChI=1S/C14H17BO2/c1-13(2)14(3,4)17-15(16-13)11-10-12-8-6-5-7-9-12/h5-9H,1-4H3
InChIKeyVEIORNIWTVJLCN-UHFFFAOYSA-N
XLogP2.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.10
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane (CID 11736311) is 4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane is CC1(C)OB(C#Cc2ccccc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane?
The InChIKey is VEIORNIWTVJLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BO2/c1-13(2)14(3,4)17-15(16-13)11-10-12-8-6-5-7-9-12/h5-9H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane has a molecular weight of 228.10 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 11736311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).