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175691-85-7 | [1,1'-Biphenyl]-4-carbonitrile, 4'-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-
CAS No: 175691-85-7 Catalog No: AG002140 MDL No:
Product Description
Catalog Number:
AG002140
Chemical Name:
[1,1'-Biphenyl]-4-carbonitrile, 4'-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-
CAS Number:
175691-85-7
Molecular Formula:
C18H18BNO2
Molecular Weight:
291.1520
IUPAC Name:
4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]benzonitrile
InChI:
InChI=1S/C18H18BNO2/c1-18(2)12-21-19(22-13-18)17-9-7-16(8-10-17)15-5-3-14(11-20)4-6-15/h3-10H,12-13H2,1-2H3
InChI Key:
IDEYETVVQVRHSS-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)c1ccc(cc1)B1OCC(CO1)(C)C
Properties
Complexity:
404
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
291.143g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
291.157g/mol
Monoisotopic Mass:
291.143g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
42.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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