4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane

C12H17BO2 — CID 570673

IUPAC4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccccc2)OC1(C)C
InChIInChI=1S/C12H17BO2/c1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h5-9H,1-4H3
InChIKeyKKLCYBZPQDOFQK-UHFFFAOYSA-N
MW204.08 g/mol
LogP1.99
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane (PubChem CID 570673) has the molecular formula C12H17BO2 and a molecular weight of 204.08 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
PubChem CID570673
Molecular FormulaC12H17BO2
Molecular Weight204.08 g/mol
Exact Mass204.13
IUPAC Name4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccccc2)OC1(C)C
InChIInChI=1S/C12H17BO2/c1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h5-9H,1-4H3
InChIKeyKKLCYBZPQDOFQK-UHFFFAOYSA-N
XLogP1.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.08
LogP ≤ 51.99
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 4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane (CID 570673) is 4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccccc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane?
The InChIKey is KKLCYBZPQDOFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO2/c1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h5-9H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane has a molecular weight of 204.08 g/mol, XLogP of 1.99, 1 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-phenyl-1,3,2-dioxaborolane is sourced from PubChem (CID 570673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).