Molecule

ID:132106

General Information
Structure
MolImage
Molecular Formula
C₄₀H₅₆BN
Molecular Mass
561.69034
Exact Mass
561.4505812
Charge
0
InChI
InChI=1S/C24H20B.C16H36N/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h1-20H;5-16H2,1-4H3/q-1;+1
InChIKey
ZHCCBGAUZWZGQV-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CCCC[N+](CCCC)(CCCC)CCCC
Isomeric Smiles
[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.CCCC[N+](CCCC)(CCCC)CCCC
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
5.9088
LogD (pH = 7.4)
5.9088
Log P
5.9088
Molar Refractivity
101.8972
Polarizability
41.872147
Polar Surface Area
0.0
Rotatable Bonds
16
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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