tetrakis(2-(benzotriazol-2-yl)-4-methyl-6-(phenyliminomethyl)phenolate);bis(palladium(2+))

C80H60N16O4Pd2 — CID 139082612

IUPACtetrakis(2-(benzotriazol-2-yl)-4-methyl-6-(phenyliminomethyl)phenolate);bis(palladium(2+))
SMILESCc1cc(/C=N/c2ccccc2)c([O-])c(-n2nc3ccccc3n2)c1.Cc1cc(/C=N/c2ccccc2)c([O-])c(-n2nc3ccccc3n2)c1.Cc1cc(/C=N/c2ccccc2)c([O-])c(-n2nc3ccccc3n2)c1.Cc1cc(/C=N/c2ccccc2)c([O-])c(-n2nc3ccccc3n2)c1.[Pd+2].[Pd+2]
InChIInChI=1S/4C20H16N4O.2Pd/c4*1-14-11-15(13-21-16-7-3-2-4-8-16)20(25)19(12-14)24-22-17-9-5-6-10-18(17)23-24;;/h4*2-13,25H,1H3;;/q;;;;2*+2/p-4/b4*21-13+;;
InChIKeyLSSNEAIWEAETEA-LKXDDHRDSA-J
MW1522.31 g/mol
LogP14.21
Rot. Bonds12

About tetrakis(2-(benzotriazol-2-yl)-4-methyl-6-(phenyliminomethyl)phenolate);bis(palladium(2+))

tetrakis(2-(benzotriazol-2-yl)-4-methyl-6-(phenyliminomethyl)phenolate);bis(palladium(2+)) (PubChem CID 139082612) has the molecular formula C80H60N16O4Pd2 and a molecular weight of 1522.31 g/mol. Its IUPAC name is tetrakis(2-(benzotriazol-2-yl)-4-methyl-6-(phenyliminomethyl)phenolate);bis(palladium(2+)).

Molecular Properties

Compound Nametetrakis(2-(benzotriazol-2-yl)-4-methyl-6-(phenyliminomethyl)phenolate);bis(palladium(2+))
PubChem CID139082612
Molecular FormulaC80H60N16O4Pd2
Molecular Weight1522.31 g/mol
Exact Mass1520.31
IUPAC Nametetrakis(2-(benzotriazol-2-yl)-4-methyl-6-(phenyliminomethyl)phenolate);bis(palladium(2+))
SMILESCc1cc(/C=N/c2ccccc2)c([O-])c(-n2nc3ccccc3n2)c1.Cc1cc(/C=N/c2ccccc2)c([O-])c(-n2nc3ccccc3n2)c1.Cc1cc(/C=N/c2ccccc2)c([O-])c(-n2nc3ccccc3n2)c1.Cc1cc(/C=N/c2ccccc2)c([O-])c(-n2nc3ccccc3n2)c1.[Pd+2].[Pd+2]
InChIInChI=1S/4C20H16N4O.2Pd/c4*1-14-11-15(13-21-16-7-3-2-4-8-16)20(25)19(12-14)24-22-17-9-5-6-10-18(17)23-24;;/h4*2-13,25H,1H3;;/q;;;;2*+2/p-4/b4*21-13+;;
InChIKeyLSSNEAIWEAETEA-LKXDDHRDSA-J
XLogP14.21
TPSA264.52 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001522.31
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2-(benzotriazol-2-yl)-4-methyl-6-(phenyliminomethyl)phenolate);bis(palladium(2+))?
The IUPAC name of tetrakis(2-(benzotriazol-2-yl)-4-methyl-6-(phenyliminomethyl)phenolate);bis(palladium(2+)) (CID 139082612) is tetrakis(2-(benzotriazol-2-yl)-4-methyl-6-(phenyliminomethyl)phenolate);bis(palladium(2+)).
What is the SMILES notation for tetrakis(2-(benzotriazol-2-yl)-4-methyl-6-(phenyliminomethyl)phenolate);bis(palladium(2+))?
The canonical SMILES for tetrakis(2-(benzotriazol-2-yl)-4-methyl-6-(phenyliminomethyl)phenolate);bis(palladium(2+)) is Cc1cc(/C=N/c2ccccc2)c([O-])c(-n2nc3ccccc3n2)c1.Cc1cc(/C=N/c2ccccc2)c([O-])c(-n2nc3ccccc3n2)c1.Cc1cc(/C=N/c2ccccc2)c([O-])c(-n2nc3ccccc3n2)c1.Cc1cc(/C=N/c2ccccc2)c([O-])c(-n2nc3ccccc3n2)c1.[Pd+2].[Pd+2].
What is the InChIKey of tetrakis(2-(benzotriazol-2-yl)-4-methyl-6-(phenyliminomethyl)phenolate);bis(palladium(2+))?
The InChIKey is LSSNEAIWEAETEA-LKXDDHRDSA-J. The full InChI is InChI=1S/4C20H16N4O.2Pd/c4*1-14-11-15(13-21-16-7-3-2-4-8-16)20(25)19(12-14)24-22-17-9-5-6-10-18(17)23-24;;/h4*2-13,25H,1H3;;/q;;;;2*+2/p-4/b4*21-13+;;.
What are the key properties of tetrakis(2-(benzotriazol-2-yl)-4-methyl-6-(phenyliminomethyl)phenolate);bis(palladium(2+))?
tetrakis(2-(benzotriazol-2-yl)-4-methyl-6-(phenyliminomethyl)phenolate);bis(palladium(2+)) has a molecular weight of 1522.31 g/mol, XLogP of 14.21, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(benzotriazol-2-yl)-4-methyl-6-(phenyliminomethyl)phenolate);bis(palladium(2+)) is sourced from PubChem (CID 139082612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).