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

C39H48F9N3OPPd-3 — CID 139151493

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

4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium;hexafluorophosphate (PubChem CID 139151493) has the molecular formula C39H48F9N3OPPd-3 and a molecular weight of 883.21 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;hexafluorophosphate.

Molecular Properties

• Compound Name: 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium;hexafluorophosphate
• PubChem CID: 139151493
• Molecular Formula: C39H48F9N3OPPd-3
• Molecular Weight: 883.21 g/mol
• Exact Mass: 882.24
• IUPAC Name: 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium;hexafluorophosphate
• SMILES: 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.F[P-](F)(F)(F)(F)F.[Pd]
• InChI: InChI=1S/C21H25F3NO.C18H24N2.F6P.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;1-7(2,3,4,5)6;/h7-12,26H,1-6H3;7-12H,1-6H3;;/q-1;;-1;/p-1
• InChIKey: YDTXFSNTFZJVEQ-UHFFFAOYSA-M
• XLogP: 14.83
• TPSA: 62.94 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.21
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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;hexafluorophosphate?

The IUPAC name of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium;hexafluorophosphate (CID 139151493) is 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium;hexafluorophosphate.

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;hexafluorophosphate?

The canonical SMILES for 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium;hexafluorophosphate 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.F[P-](F)(F)(F)(F)F.[Pd].

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;hexafluorophosphate?

The InChIKey is YDTXFSNTFZJVEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25F3NO.C18H24N2.F6P.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;1-7(2,3,4,5)6;/h7-12,26H,1-6H3;7-12H,1-6H3;;/q-1;;-1;/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;hexafluorophosphate?

4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium;hexafluorophosphate has a molecular weight of 883.21 g/mol, XLogP of 14.83, 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;hexafluorophosphate is sourced from PubChem (CID 139151493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).