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Home > Boronic Acids > 942069-85-4
942069-85-4 | 3-(PHENYLETHYNYL)-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZONITRILE
CAS No: 942069-85-4 Catalog No: AG0065YN MDL No:
Product Description
Catalog Number:
AG0065YN
Chemical Name:
3-(PHENYLETHYNYL)-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZONITRILE
CAS Number:
942069-85-4
Molecular Formula:
C21H20BNO2
Molecular Weight:
329.2000
IUPAC Name:
3-(2-phenylethynyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
InChI:
InChI=1S/C21H20BNO2/c1-20(2)21(3,4)25-22(24-20)19-13-17(12-18(14-19)15-23)11-10-16-8-6-5-7-9-16/h5-9,12-14H,1-4H3
InChI Key:
HMMQXRJSSOIQGD-UHFFFAOYSA-N
SMILES:
N#Cc1cc(C#Cc2ccccc2)cc(c1)B1OC(C(O1)(C)C)(C)C
Properties
Complexity:
583
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
329.159g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
329.206g/mol
Monoisotopic Mass:
329.159g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
42.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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