Molecule

ID:12128

General Information
Structure
MolImage
Molecular Formula
C₃₂H₁₂BF₂₄Na
Molecular Mass
886.2001268
Exact Mass
886.05465235
Charge
0
InChI
InChI=1S/C32H12BF24.Na/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;/h1-12H;/q-1;+1
InChIKey
LTGMONZOZHXAHO-UHFFFAOYSA-N
Canonic Smiles
FC(c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(F)F.[Na+]
Isomeric Smiles
c1([B-](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(cc(c1)C(F)(F)F)C(F)(F)F.[Na+]
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
12.9712
LogD (pH = 7.4)
12.9712
Log P
12.9712
Molar Refractivity
149.6868
Polarizability
52.99005
Polar Surface Area
0.0
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation