2,4-ditert-butyl-6-phenylazanidylphenolate;palladium(2+);2-pyridin-2-ylpyridine

C30H33N3OPd — CID 139133128

IUPAC2,4-ditert-butyl-6-phenylazanidylphenolate;palladium(2+);2-pyridin-2-ylpyridine
SMILESCC(C)(C)c1cc([N-]c2ccccc2)c([O-])c(C(C)(C)C)c1.[Pd+2].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C20H26NO.C10H8N2.Pd/c1-19(2,3)14-12-16(20(4,5)6)18(22)17(13-14)21-15-10-8-7-9-11-15;1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h7-13,22H,1-6H3;1-8H;/q-1;;+2/p-1
InChIKeyYWBYJSOQHQCRRS-UHFFFAOYSA-M
MW558.03 g/mol
LogP7.83
Rot. Bonds3

About 2,4-ditert-butyl-6-phenylazanidylphenolate;palladium(2+);2-pyridin-2-ylpyridine

2,4-ditert-butyl-6-phenylazanidylphenolate;palladium(2+);2-pyridin-2-ylpyridine (PubChem CID 139133128) has the molecular formula C30H33N3OPd and a molecular weight of 558.03 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-phenylazanidylphenolate;palladium(2+);2-pyridin-2-ylpyridine.

Molecular Properties

Compound Name2,4-ditert-butyl-6-phenylazanidylphenolate;palladium(2+);2-pyridin-2-ylpyridine
PubChem CID139133128
Molecular FormulaC30H33N3OPd
Molecular Weight558.03 g/mol
Exact Mass557.17
IUPAC Name2,4-ditert-butyl-6-phenylazanidylphenolate;palladium(2+);2-pyridin-2-ylpyridine
SMILESCC(C)(C)c1cc([N-]c2ccccc2)c([O-])c(C(C)(C)C)c1.[Pd+2].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C20H26NO.C10H8N2.Pd/c1-19(2,3)14-12-16(20(4,5)6)18(22)17(13-14)21-15-10-8-7-9-11-15;1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h7-13,22H,1-6H3;1-8H;/q-1;;+2/p-1
InChIKeyYWBYJSOQHQCRRS-UHFFFAOYSA-M
XLogP7.83
TPSA62.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.03
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium(2+)
CID 139151492
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium;hexafluorophosphate
CID 139151493
2,4-Ditert-butyl-6-[[2-(1-methylindol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 91456218
2,4-ditert-butyl-6-[[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]methyl]phenol
CID 101513600
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;3,5-ditert-butylbenzene-1,2-diolate;nickel(2+)
CID 139047677
Benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2,6-di(propan-2-yl)phenyl]azanidylphenolate;nickel(2+)
CID 139047678
Benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;10-[2,6-di(propan-2-yl)phenyl]azanidylphenanthren-9-olate;ethoxyethane;nickel(2+)
CID 139047679
bis(4-Adamantylphenoxy)-bis(2-pyridylmethoxy)-titanium
CID 139063996
Bis{mu-1-[(2-oxidophenyl)iminomethyl]-2-naphtholato}bis[pyridinecopper(II)]
CID 139078158
[Ti{(2-C5H4N)CH2N{2-O-3,5-C6H3(t-Bu)2}2}(NMe2)2]
CID 139096121
(10) Ti(OPy)2(oPP)2
CID 139128838
Bis(2-tert-butylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
CID 139128839

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-phenylazanidylphenolate;palladium(2+);2-pyridin-2-ylpyridine?
The IUPAC name of 2,4-ditert-butyl-6-phenylazanidylphenolate;palladium(2+);2-pyridin-2-ylpyridine (CID 139133128) is 2,4-ditert-butyl-6-phenylazanidylphenolate;palladium(2+);2-pyridin-2-ylpyridine.
What is the SMILES notation for 2,4-ditert-butyl-6-phenylazanidylphenolate;palladium(2+);2-pyridin-2-ylpyridine?
The canonical SMILES for 2,4-ditert-butyl-6-phenylazanidylphenolate;palladium(2+);2-pyridin-2-ylpyridine is CC(C)(C)c1cc([N-]c2ccccc2)c([O-])c(C(C)(C)C)c1.[Pd+2].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of 2,4-ditert-butyl-6-phenylazanidylphenolate;palladium(2+);2-pyridin-2-ylpyridine?
The InChIKey is YWBYJSOQHQCRRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26NO.C10H8N2.Pd/c1-19(2,3)14-12-16(20(4,5)6)18(22)17(13-14)21-15-10-8-7-9-11-15;1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h7-13,22H,1-6H3;1-8H;/q-1;;+2/p-1.
What are the key properties of 2,4-ditert-butyl-6-phenylazanidylphenolate;palladium(2+);2-pyridin-2-ylpyridine?
2,4-ditert-butyl-6-phenylazanidylphenolate;palladium(2+);2-pyridin-2-ylpyridine has a molecular weight of 558.03 g/mol, XLogP of 7.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-phenylazanidylphenolate;palladium(2+);2-pyridin-2-ylpyridine is sourced from PubChem (CID 139133128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).