Molecule

ID:130874

General Information
Structure
MolImage
Molecular Formula
C₅₆H₄₀Cl₄CuN₁₂
Molecular Mass
1086.3552
Exact Mass
1083.15489756
Charge
0
InChI
InChI=1S/C56H40N12.4ClH.Cu/c1-5-25-65(26-6-1)33-37-17-13-21-41-45(37)53-57-49(41)62-54-47-39(35-67-29-9-3-10-30-67)19-15-23-43(47)51(59-54)64-56-48-40(36-68-31-11-4-12-32-68)20-16-24-44(48)52(60-56)63-55-46-38(34-66-27-7-2-8-28-66)18-14-22-42(46)50(58-55)61-53;;;;;/h1-32H,33-36H2;4*1H;/q+2;;;;;+2/p-4
InChIKey
IOKSHENIFUDXSR-UHFFFAOYSA-J
Canonic Smiles
c1cc[n+](cc1)Cc1cccc2c1C1=NC2=Nc2c3c(cccc3c3n2[Cu]n2c(=N1)c1cccc(c1c2=NC1=NC(=N3)c2c1cccc2C[n+]1ccccc1)C[n+]1ccccc1)C[n+]1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-]
Isomeric Smiles
c1cc[n+](cc1)Cc1cccc2c1c1N=C3N=C(N=c4c5cccc(c5c5=NC6=NC(=Nc2n1[Cu]n45)c1c6cccc1C[n+]1ccccc1)C[n+]1ccccc1)c1c3cccc1C[n+]1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-]
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
-6.334697
LogD (pH = 7.4)
-6.334697
Log P
-6.334697
Molar Refractivity
271.3972
Polarizability
107.30323
Polar Surface Area
102.72
Rotatable Bonds
8
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