Molecule

ID:104689

General Information
Structure
MolImage
Molecular Formula
C₇₂H₆₆N₈O₁₂S₄
Molecular Mass
1363.60084
Exact Mass
1362.36830359
Charge
0
InChI
InChI=1S/C44H37N8.4C7H8O3S/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;4*1-6-2-4-7(5-3-6)11(8,9)10/h5-28H,1-4H3,(H,45,46,47,48);4*2-5H,1H3,(H,8,9,10)/q+3;;;;/p-3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;;
InChIKey
AKZFRMNXBLFDNN-GVHKZQBISA-K
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].C[n+]1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1cc[n+](cc1)C)/C=C3)\c1cc[n+](cc1)C)/[nH]2)/c1cc[n+](cc1)C
Isomeric Smiles
Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].C[n+]1ccc(cc1)/C/1=c\2/[nH]/c(=C(/c3cc[n+](C)cc3)\C3=N/C(=C(\c4ccc([nH]4)/C(=C\4/C=CC1=N4)/c1cc[n+](C)cc1)/c1cc[n+](C)cc1)/C=C3)/cc2
Calculated Properties
JChem
Acid pKa
14.038661
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-9.577208
LogD (pH = 7.4)
-9.425325
Log P
-9.4231825
Molar Refractivity
208.9954
Polarizability
89.83637
Polar Surface Area
72.88
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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