9,9-Dioctylfluorene-2,7-diboronic acid bis(1,3-propanediol) ester
Product Information
Molecular Formula
C3H6O2BC6H3C(C8H17)2C6H3BO2C3H6
Molecular Weight
558.41
Description
9,9-Dioctylfluorene-2,7-diboronic acid bis(1,3-propanediol) ester is a valuable compound used in the biomedical industry. It exhibits potential in the development of drugs targeting various diseases, including cancer, diabetes, and neurodegenerative disorders. This versatile ester compound can be utilized in the synthesis of drug candidates to combat these debilitating conditions.
Synonyms
9,9-Dioctylfluorene-2,7-bis(trimethylborate)
IUPAC Name
2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborinane
SMILES
CCCCCCCCC1(CCCCCCCC)c2cc(ccc2-c3ccc(cc13)B4OCCCO4)B5OCCCO5
InChI
InChI=1S/C35H52B2O4/c1-3-5-7-9-11-13-21-35(22-14-12-10-8-6-4-2)33-27-29(36-38-23-15-24-39-36)17-19-31(33)32-20-18-30(28-34(32)35)37-40-25-16-26-41-37/h17-20,27-28H,3-16,21-26H2,1-2H3
InChI Key
KAYXDWIILRESPY-UHFFFAOYSA-N
Melting Point
126-130 °C (lit.)
Flash Point
Not applicable
Purity
97%
Computed Properties
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
16
Exact Mass
558.4051705 g/mol
Monoisotopic Mass
558.4051705 g/mol
Topological Polar Surface Area
36.9Ų
Heavy Atom Count
41
Formal Charge
0
Complexity
665
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
