3,5-ditert-butylbenzene-1,2-diolate;palladium(2+);phenyl(pyridin-2-yl)diazene

C25H29N3O2Pd — CID 139157153

IUPAC3,5-ditert-butylbenzene-1,2-diolate;palladium(2+);phenyl(pyridin-2-yl)diazene
SMILESCC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.[Pd+2].c1ccc(/N=N/c2ccccn2)cc1
InChIInChI=1S/C14H22O2.C11H9N3.Pd/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12-11;/h7-8,15-16H,1-6H3;1-9H;/q;;+2/p-2/b;14-13+;
InChIKeyQUDMSWUTUQJDTQ-RXDJDOOOSA-L
MW509.95 g/mol
LogP5.92
Rot. Bonds2

About 3,5-ditert-butylbenzene-1,2-diolate;palladium(2+);phenyl(pyridin-2-yl)diazene

3,5-ditert-butylbenzene-1,2-diolate;palladium(2+);phenyl(pyridin-2-yl)diazene (PubChem CID 139157153) has the molecular formula C25H29N3O2Pd and a molecular weight of 509.95 g/mol. Its IUPAC name is 3,5-ditert-butylbenzene-1,2-diolate;palladium(2+);phenyl(pyridin-2-yl)diazene.

Molecular Properties

Compound Name3,5-ditert-butylbenzene-1,2-diolate;palladium(2+);phenyl(pyridin-2-yl)diazene
PubChem CID139157153
Molecular FormulaC25H29N3O2Pd
Molecular Weight509.95 g/mol
Exact Mass509.13
IUPAC Name3,5-ditert-butylbenzene-1,2-diolate;palladium(2+);phenyl(pyridin-2-yl)diazene
SMILESCC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.[Pd+2].c1ccc(/N=N/c2ccccn2)cc1
InChIInChI=1S/C14H22O2.C11H9N3.Pd/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12-11;/h7-8,15-16H,1-6H3;1-9H;/q;;+2/p-2/b;14-13+;
InChIKeyQUDMSWUTUQJDTQ-RXDJDOOOSA-L
XLogP5.92
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.95
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;3,5-ditert-butylbenzene-1,2-diolate;nickel(2+)
CID 139047677
2,4-ditert-butyl-6-[(E)-pyridin-2-yliminomethyl]phenol
CID 139089195
3,5-Ditert-butylbenzene-1,2-diolate;platinum(2+);2-pyridin-2-ylpyridine
CID 139132626
3,5-Ditert-butylbenzene-1,2-diolate;oxygen(2-);2-(pyridin-2-ylmethyliminomethyl)phenolate;vanadium;hydrate
CID 139133172
3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;vanadium
CID 139139814
benzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium
CID 139139815
3,5-ditert-butylbenzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium
CID 139139816
(3,5-tBu2Cat)3Mo(py)
CID 139140369
3,5-Ditert-butylbenzene-1,2-diolate;phenyl(pyridin-2-yl)diazene;platinum(2+)
CID 139149562
Bis(3,5-ditert-butylbenzene-1,2-diolate);bis(phenyl(pyridin-2-yl)diazene);bis(platinum(2+))
CID 139149563
zinc;2,4-ditert-butyl-6-[[2-[(E)-(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate;pyridine
CID 139155560
2,4-Ditert-butyl-6-phenylazanidylphenolate;phenyl(pyridin-2-yl)diazene;platinum(2+)
CID 139182373

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butylbenzene-1,2-diolate;palladium(2+);phenyl(pyridin-2-yl)diazene?
The IUPAC name of 3,5-ditert-butylbenzene-1,2-diolate;palladium(2+);phenyl(pyridin-2-yl)diazene (CID 139157153) is 3,5-ditert-butylbenzene-1,2-diolate;palladium(2+);phenyl(pyridin-2-yl)diazene.
What is the SMILES notation for 3,5-ditert-butylbenzene-1,2-diolate;palladium(2+);phenyl(pyridin-2-yl)diazene?
The canonical SMILES for 3,5-ditert-butylbenzene-1,2-diolate;palladium(2+);phenyl(pyridin-2-yl)diazene is CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.[Pd+2].c1ccc(/N=N/c2ccccn2)cc1.
What is the InChIKey of 3,5-ditert-butylbenzene-1,2-diolate;palladium(2+);phenyl(pyridin-2-yl)diazene?
The InChIKey is QUDMSWUTUQJDTQ-RXDJDOOOSA-L. The full InChI is InChI=1S/C14H22O2.C11H9N3.Pd/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12-11;/h7-8,15-16H,1-6H3;1-9H;/q;;+2/p-2/b;14-13+;.
What are the key properties of 3,5-ditert-butylbenzene-1,2-diolate;palladium(2+);phenyl(pyridin-2-yl)diazene?
3,5-ditert-butylbenzene-1,2-diolate;palladium(2+);phenyl(pyridin-2-yl)diazene has a molecular weight of 509.95 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butylbenzene-1,2-diolate;palladium(2+);phenyl(pyridin-2-yl)diazene is sourced from PubChem (CID 139157153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).