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[(3E)-3-[(3,4-dichlorophenyl)methylidene]-2,6-dihydroxy-4-oxo-5-triphenylphosphaniumylcyclohexa-1,5-dien-1-yl]-triphenylphosphanium

Formula:C49H36O3Cl2P2 Mutagenic:none Tumorigenic:none Reproductive Effective:none [(3E)-3-[(3,4-dichlorophenyl)methylidene]-2,6-dihydroxy-4-oxo-5-triphenylphosphaniumylcyclohexa-1,5-dien-1-yl]-triphenylphosphanium is not a drug-like molecule.
MolName[(3E)-3-[(3,4-dichlorophenyl)methylidene]-2,6-dihydroxy-4-oxo-5-triphenylphosphaniumylcyclohexa-1,5-dien-1-yl]-triphenylphosphanium
MolecularFormulaC49H36O3Cl2P2
SmilesOC(/C(/C(C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)=C1O)=O)=C\c(cc2)cc(Cl)c2Cl)=C1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H34Cl2O3P2/c50-43-32-31-35(34-44(43)51)33-42-45(52)48(55(36-19-7-1-8-20-36,37-21-9-2-10-22-37)38-23-11-3-12-24-38)47(54)49(46(42)53)56(39-25-13-4-14-26-39,40-27-15-5-16-28-40)41-29-17-6-18-30-41/h1-34H/p+2
InChIKGRQHZMQDOOMIPJ-UHFFFAOYSA-P
TotalMolweight805.676
Molweight805.676
MonoisotopicMass804.151673
CLogP12.424
CLogS-14.116
H Acceptors3
H Donors2
TotalSurfaceArea577.16
Relative PSA0.067988
PolarSurfaceArea57.53
Druglikeness-7.6508
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsphosphonium
Shape Index0.25
Fragments1
Non HAtoms56
NonCHAtoms7
Electronegative Atoms7
Rotatable Bond9
Rings Closures8
Small Rings8
Aromatic Rings7
Aromatic Atoms42
Sp3Atoms4
Symmetricatoms28
StereoCon

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