bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(E)-1-(2-fluorophenyl)ethylideneamino]azanide);palladium

C32H30F2N4PdS4 — CID 5494237

IUPACbis([benzylsulfanyl(sulfoniumylidene)methyl]-[(E)-1-(2-fluorophenyl)ethylideneamino]azanide);palladium
SMILES[H]/[S+]=C(/[N-]/N=C(/C)c1ccccc1F)SCc1ccccc1.[H]/[S+]=C(/[N-]/N=C(/C)c1ccccc1F)SCc1ccccc1.[Pd]
InChIInChI=1S/2C16H15FN2S2.Pd/c2*1-12(14-9-5-6-10-15(14)17)18-19-16(20)21-11-13-7-3-2-4-8-13;/h2*2-10H,11H2,1H3,(H,19,20);/b2*18-12-;
InChIKeyWUSYYPZMWZCOIA-MGJDWUFUSA-N
MW743.30 g/mol
LogP8.44
Rot. Bonds8

About bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(E)-1-(2-fluorophenyl)ethylideneamino]azanide);palladium

bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(E)-1-(2-fluorophenyl)ethylideneamino]azanide);palladium (PubChem CID 5494237) has the molecular formula C32H30F2N4PdS4 and a molecular weight of 743.30 g/mol. Its IUPAC name is bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(E)-1-(2-fluorophenyl)ethylideneamino]azanide);palladium.

Molecular Properties

Compound Namebis([benzylsulfanyl(sulfoniumylidene)methyl]-[(E)-1-(2-fluorophenyl)ethylideneamino]azanide);palladium
PubChem CID5494237
Molecular FormulaC32H30F2N4PdS4
Molecular Weight743.30 g/mol
Exact Mass742.04
IUPAC Namebis([benzylsulfanyl(sulfoniumylidene)methyl]-[(E)-1-(2-fluorophenyl)ethylideneamino]azanide);palladium
SMILES[H]/[S+]=C(/[N-]/N=C(/C)c1ccccc1F)SCc1ccccc1.[H]/[S+]=C(/[N-]/N=C(/C)c1ccccc1F)SCc1ccccc1.[Pd]
InChIInChI=1S/2C16H15FN2S2.Pd/c2*1-12(14-9-5-6-10-15(14)17)18-19-16(20)21-11-13-7-3-2-4-8-13;/h2*2-10H,11H2,1H3,(H,19,20);/b2*18-12-;
InChIKeyWUSYYPZMWZCOIA-MGJDWUFUSA-N
XLogP8.44
TPSA52.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.30
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(Z)-1-(2-fluorophenyl)ethylideneamino]azanide);palladium
CID 9579006
Bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(2-fluorophenyl)methylideneamino]azanide);dibutyltin
CID 3361564
Bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);nickel
CID 3445843
Bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);cobalt
CID 3508483
Bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);palladium
CID 3587001
Bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);platinum
CID 3653188
Bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);palladium
CID 4235717
Bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);copper
CID 4521918
Bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);ZINC
CID 4553466
Bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylpropylideneamino)azanide);palladium
CID 4668813
Bis([benzylsulfanyl(sulfoniumylidene)methyl]-[1-(2-fluorophenyl)ethylideneamino]azanide);palladium(2+)
CID 4678257
Bis((benzylideneamino)-[benzylsulfanyl(sulfoniumylidene)methyl]azanide);dibutyltin
CID 5210252

Frequently Asked Questions

What is the IUPAC name of bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(E)-1-(2-fluorophenyl)ethylideneamino]azanide);palladium?
The IUPAC name of bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(E)-1-(2-fluorophenyl)ethylideneamino]azanide);palladium (CID 5494237) is bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(E)-1-(2-fluorophenyl)ethylideneamino]azanide);palladium.
What is the SMILES notation for bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(E)-1-(2-fluorophenyl)ethylideneamino]azanide);palladium?
The canonical SMILES for bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(E)-1-(2-fluorophenyl)ethylideneamino]azanide);palladium is [H]/[S+]=C(/[N-]/N=C(/C)c1ccccc1F)SCc1ccccc1.[H]/[S+]=C(/[N-]/N=C(/C)c1ccccc1F)SCc1ccccc1.[Pd].
What is the InChIKey of bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(E)-1-(2-fluorophenyl)ethylideneamino]azanide);palladium?
The InChIKey is WUSYYPZMWZCOIA-MGJDWUFUSA-N. The full InChI is InChI=1S/2C16H15FN2S2.Pd/c2*1-12(14-9-5-6-10-15(14)17)18-19-16(20)21-11-13-7-3-2-4-8-13;/h2*2-10H,11H2,1H3,(H,19,20);/b2*18-12-;.
What are the key properties of bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(E)-1-(2-fluorophenyl)ethylideneamino]azanide);palladium?
bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(E)-1-(2-fluorophenyl)ethylideneamino]azanide);palladium has a molecular weight of 743.30 g/mol, XLogP of 8.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(E)-1-(2-fluorophenyl)ethylideneamino]azanide);palladium is sourced from PubChem (CID 5494237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).