4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium(2+)

C39H48F3N3OPd — CID 139151492

IUPAC4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium(2+)
SMILESCC(C)(C)c1cc([N-]c2ccccc2C(F)(F)F)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.[Pd+2]
InChIInChI=1S/C21H25F3NO.C18H24N2.Pd/c1-19(2,3)13-11-15(20(4,5)6)18(26)17(12-13)25-16-10-8-7-9-14(16)21(22,23)24;1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;/h7-12,26H,1-6H3;7-12H,1-6H3;/q-1;;+2/p-1
InChIKeyFXLOXUCKVWEBBO-UHFFFAOYSA-M
MW738.25 g/mol
LogP11.45
Rot. Bonds3

About 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium(2+)

4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium(2+) (PubChem CID 139151492) has the molecular formula C39H48F3N3OPd and a molecular weight of 738.25 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium(2+).

Molecular Properties

Compound Name4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium(2+)
PubChem CID139151492
Molecular FormulaC39H48F3N3OPd
Molecular Weight738.25 g/mol
Exact Mass737.28
IUPAC Name4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium(2+)
SMILESCC(C)(C)c1cc([N-]c2ccccc2C(F)(F)F)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.[Pd+2]
InChIInChI=1S/C21H25F3NO.C18H24N2.Pd/c1-19(2,3)13-11-15(20(4,5)6)18(26)17(12-13)25-16-10-8-7-9-14(16)21(22,23)24;1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;/h7-12,26H,1-6H3;7-12H,1-6H3;/q-1;;+2/p-1
InChIKeyFXLOXUCKVWEBBO-UHFFFAOYSA-M
XLogP11.45
TPSA62.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.25
LogP ≤ 511.45
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;hexafluorophosphate
CID 139151493
2,4-Ditert-butyl-6-[[2-(1-methylindol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 91456218
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(2-tert-butylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
CID 139128839
(13) Ti(OPy)2(DIP)2
CID 139128841
2,4-Ditert-butyl-6-phenylazanidylphenolate;palladium(2+);2-pyridin-2-ylpyridine
CID 139133128
2,4-Ditert-butyl-6-phenylazanidylphenolate;palladium;2-pyridin-2-ylpyridine;hexafluorophosphate
CID 139133129
2,4-Ditert-butyl-6-phenylazanidylphenolate;platinum(2+);2-pyridin-2-ylpyridine
CID 139133130
2,4-Ditert-butyl-6-phenylazanidylphenolate;platinum;2-pyridin-2-ylpyridine;hexafluorophosphate
CID 139133131
(tBuClip)Mo(O)(Lut) . CH3CN
CID 139136895

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium(2+)?
The IUPAC name of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium(2+) (CID 139151492) is 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium(2+).
What is the SMILES notation for 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium(2+)?
The canonical SMILES for 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium(2+) is CC(C)(C)c1cc([N-]c2ccccc2C(F)(F)F)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.[Pd+2].
What is the InChIKey of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium(2+)?
The InChIKey is FXLOXUCKVWEBBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25F3NO.C18H24N2.Pd/c1-19(2,3)13-11-15(20(4,5)6)18(26)17(12-13)25-16-10-8-7-9-14(16)21(22,23)24;1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;/h7-12,26H,1-6H3;7-12H,1-6H3;/q-1;;+2/p-1.
What are the key properties of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium(2+)?
4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium(2+) has a molecular weight of 738.25 g/mol, XLogP of 11.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium(2+) is sourced from PubChem (CID 139151492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).