4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane

C20H25BO2 — CID 102447774

IUPAC4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(CCc3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C20H25BO2/c1-19(2)20(3,4)23-21(22-19)18-14-12-17(13-15-18)11-10-16-8-6-5-7-9-16/h5-9,12-15H,10-11H2,1-4H3
InChIKeyWZMKQMIYIXCRIQ-UHFFFAOYSA-N
MW308.23 g/mol
LogP3.77
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 102447774) has the molecular formula C20H25BO2 and a molecular weight of 308.23 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
PubChem CID102447774
Molecular FormulaC20H25BO2
Molecular Weight308.23 g/mol
Exact Mass308.19
IUPAC Name4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(CCc3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C20H25BO2/c1-19(2)20(3,4)23-21(22-19)18-14-12-17(13-15-18)11-10-16-8-6-5-7-9-16/h5-9,12-15H,10-11H2,1-4H3
InChIKeyWZMKQMIYIXCRIQ-UHFFFAOYSA-N
XLogP3.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-chloroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176899707
1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one
CID 58677932
4,4,5-trimethyl-2-phenyl-5-(2-phenylethyl)-1,3,2-dioxaborolane
CID 175605277
2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 154713313
2-[4-(chloromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739086
2-[4-(5-bromopentyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 167995454
methyl-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
CID 171832535
4,4,5,5-tetramethyl-2-[4-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane
CID 57416880
triphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]germane
CID 169031106
CID 178071001
CID 178071001
benzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 169109649
prop-1-ene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
CID 160688261

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane (CID 102447774) is 4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(CCc3ccccc3)cc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is WZMKQMIYIXCRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BO2/c1-19(2)20(3,4)23-21(22-19)18-14-12-17(13-15-18)11-10-16-8-6-5-7-9-16/h5-9,12-15H,10-11H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 308.23 g/mol, XLogP of 3.77, 4 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-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 102447774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).