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

C20H21BO2 — CID 57416880

IUPAC4,4,5,5-tetramethyl-2-[4-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C#Cc3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C20H21BO2/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,1-4H3
InChIKeyAAIDERXZGJSORP-UHFFFAOYSA-N
MW304.20 g/mol
LogP3.39
Rot. Bonds1

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

4,4,5,5-tetramethyl-2-[4-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 57416880) has the molecular formula C20H21BO2 and a molecular weight of 304.20 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane
PubChem CID57416880
Molecular FormulaC20H21BO2
Molecular Weight304.20 g/mol
Exact Mass304.16
IUPAC Name4,4,5,5-tetramethyl-2-[4-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C#Cc3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C20H21BO2/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,1-4H3
InChIKeyAAIDERXZGJSORP-UHFFFAOYSA-N
XLogP3.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 53.39
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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Related Compounds

dimethyl-phenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]silane
CID 102236944
4,4,5,5-tetramethyl-2-[4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane
CID 123303449
4,4,5,5-tetramethyl-2-[4-[(3R)-3-phenylpent-1-ynyl]phenyl]-1,3,2-dioxaborolane
CID 138911295
trimethyl-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-ynyl]silane
CID 134067663
3-(2-phenylethynyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 163817382
triphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]germane
CID 169031106
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-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
ethenyl-methyl-bis[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]silane
CID 122212489
prop-1-ene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
CID 160688261
phenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 174108740
2-[4-[1,4-diphenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89459058

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane (CID 57416880) is 4,4,5,5-tetramethyl-2-[4-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(C#Cc3ccccc3)cc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is AAIDERXZGJSORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BO2/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,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 304.20 g/mol, XLogP of 3.39, 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-[4-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 57416880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).