4,4,5,5-tetramethyl-2-(naphthalen-1-ylmethyl)-1,3,2-dioxaborolane

C17H21BO2 — CID 11254165

IUPAC4,4,5,5-tetramethyl-2-(naphthalen-1-ylmethyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(Cc2cccc3ccccc23)OC1(C)C
InChIInChI=1S/C17H21BO2/c1-16(2)17(3,4)20-18(19-16)12-14-10-7-9-13-8-5-6-11-15(13)14/h5-11H,12H2,1-4H3
InChIKeyVYMBZQMGIGIALJ-UHFFFAOYSA-N
MW268.17 g/mol
LogP4.01
Rot. Bonds2

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

4,4,5,5-tetramethyl-2-(naphthalen-1-ylmethyl)-1,3,2-dioxaborolane (PubChem CID 11254165) has the molecular formula C17H21BO2 and a molecular weight of 268.17 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(naphthalen-1-ylmethyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(naphthalen-1-ylmethyl)-1,3,2-dioxaborolane
PubChem CID11254165
Molecular FormulaC17H21BO2
Molecular Weight268.17 g/mol
Exact Mass268.16
IUPAC Name4,4,5,5-tetramethyl-2-(naphthalen-1-ylmethyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(Cc2cccc3ccccc23)OC1(C)C
InChIInChI=1S/C17H21BO2/c1-16(2)17(3,4)20-18(19-16)12-14-10-7-9-13-8-5-6-11-15(13)14/h5-11H,12H2,1-4H3
InChIKeyVYMBZQMGIGIALJ-UHFFFAOYSA-N
XLogP4.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.17
LogP ≤ 54.01
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-(naphthalen-1-ylmethyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(naphthalen-1-ylmethyl)-1,3,2-dioxaborolane (CID 11254165) is 4,4,5,5-tetramethyl-2-(naphthalen-1-ylmethyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(naphthalen-1-ylmethyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(naphthalen-1-ylmethyl)-1,3,2-dioxaborolane is CC1(C)OB(Cc2cccc3ccccc23)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(naphthalen-1-ylmethyl)-1,3,2-dioxaborolane?
The InChIKey is VYMBZQMGIGIALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BO2/c1-16(2)17(3,4)20-18(19-16)12-14-10-7-9-13-8-5-6-11-15(13)14/h5-11H,12H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(naphthalen-1-ylmethyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(naphthalen-1-ylmethyl)-1,3,2-dioxaborolane has a molecular weight of 268.17 g/mol, XLogP of 4.01, 2 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-(naphthalen-1-ylmethyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 11254165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).