bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);nickel

C30H28N4NiS4 — CID 3445843

IUPACbis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);nickel
SMILES[H]/[S+]=C(/[N-]N=C(c1ccccc1)c1ccccc1)SC.[H]/[S+]=C(/[N-]N=C(c1ccccc1)c1ccccc1)SC.[Ni]
InChIInChI=1S/2C15H14N2S2.Ni/c2*1-19-15(18)17-16-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;/h2*2-11H,1H3,(H,17,18);
InChIKeyCRCAUOBTVUURNJ-UHFFFAOYSA-N
MW631.54 g/mol
LogP7.08
Rot. Bonds6

About bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);nickel

bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);nickel (PubChem CID 3445843) has the molecular formula C30H28N4NiS4 and a molecular weight of 631.54 g/mol. Its IUPAC name is bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);nickel.

Molecular Properties

Compound Namebis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);nickel
PubChem CID3445843
Molecular FormulaC30H28N4NiS4
Molecular Weight631.54 g/mol
Exact Mass630.06
IUPAC Namebis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);nickel
SMILES[H]/[S+]=C(/[N-]N=C(c1ccccc1)c1ccccc1)SC.[H]/[S+]=C(/[N-]N=C(c1ccccc1)c1ccccc1)SC.[Ni]
InChIInChI=1S/2C15H14N2S2.Ni/c2*1-19-15(18)17-16-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;/h2*2-11H,1H3,(H,17,18);
InChIKeyCRCAUOBTVUURNJ-UHFFFAOYSA-N
XLogP7.08
TPSA52.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.54
LogP ≤ 57.08
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([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);platinum
CID 3253054
Copper;bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide)
CID 3409011
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);nickel
CID 3876462
Bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);ZINC
CID 4034096
Bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);palladium
CID 4235717
Bis((benzylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);nickel
CID 4320080
Bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylpropylideneamino)azanide);platinum
CID 4334168
Bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);copper
CID 4521918

Frequently Asked Questions

What is the IUPAC name of bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);nickel?
The IUPAC name of bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);nickel (CID 3445843) is bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);nickel.
What is the SMILES notation for bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);nickel?
The canonical SMILES for bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);nickel is [H]/[S+]=C(/[N-]N=C(c1ccccc1)c1ccccc1)SC.[H]/[S+]=C(/[N-]N=C(c1ccccc1)c1ccccc1)SC.[Ni].
What is the InChIKey of bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);nickel?
The InChIKey is CRCAUOBTVUURNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H14N2S2.Ni/c2*1-19-15(18)17-16-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;/h2*2-11H,1H3,(H,17,18);.
What are the key properties of bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);nickel?
bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);nickel has a molecular weight of 631.54 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);nickel is sourced from PubChem (CID 3445843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).