2,4-ditert-butyl-6-phenylazanidylphenolate;palladium;2-pyridin-2-ylpyridine;hexafluorophosphate

C30H33F6N3OPPd-3 — CID 139133129

IUPAC2,4-ditert-butyl-6-phenylazanidylphenolate;palladium;2-pyridin-2-ylpyridine;hexafluorophosphate
SMILESCC(C)(C)c1cc([N-]c2ccccc2)c([O-])c(C(C)(C)C)c1.F[P-](F)(F)(F)(F)F.[Pd].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C20H26NO.C10H8N2.F6P.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;1-7(2,3,4,5)6;/h7-13,22H,1-6H3;1-8H;;/q-1;;-1;/p-1
InChIKeyUUDIJRMVJQYQFN-UHFFFAOYSA-M
MW703.00 g/mol
LogP11.22
Rot. Bonds3

About 2,4-ditert-butyl-6-phenylazanidylphenolate;palladium;2-pyridin-2-ylpyridine;hexafluorophosphate

2,4-ditert-butyl-6-phenylazanidylphenolate;palladium;2-pyridin-2-ylpyridine;hexafluorophosphate (PubChem CID 139133129) has the molecular formula C30H33F6N3OPPd-3 and a molecular weight of 703.00 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-phenylazanidylphenolate;palladium;2-pyridin-2-ylpyridine;hexafluorophosphate.

Molecular Properties

Compound Name2,4-ditert-butyl-6-phenylazanidylphenolate;palladium;2-pyridin-2-ylpyridine;hexafluorophosphate
PubChem CID139133129
Molecular FormulaC30H33F6N3OPPd-3
Molecular Weight703.00 g/mol
Exact Mass702.13
IUPAC Name2,4-ditert-butyl-6-phenylazanidylphenolate;palladium;2-pyridin-2-ylpyridine;hexafluorophosphate
SMILESCC(C)(C)c1cc([N-]c2ccccc2)c([O-])c(C(C)(C)C)c1.F[P-](F)(F)(F)(F)F.[Pd].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C20H26NO.C10H8N2.F6P.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;1-7(2,3,4,5)6;/h7-13,22H,1-6H3;1-8H;;/q-1;;-1;/p-1
InChIKeyUUDIJRMVJQYQFN-UHFFFAOYSA-M
XLogP11.22
TPSA62.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.00
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
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
Bis(2-tert-butylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
CID 139128839
(12) Ti(OPy)2(DMP)2
CID 139128840
(13) Ti(OPy)2(DIP)2
CID 139128841
3,5-Ditert-butylbenzene-1,2-diolate;platinum(2+);2-pyridin-2-ylpyridine
CID 139132626
2,4-Ditert-butyl-6-phenylazanidylphenolate;palladium(2+);2-pyridin-2-ylpyridine
CID 139133128
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
2,4-Ditert-butyl-6-[[8-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenolate;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;samarium
CID 139167926

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-phenylazanidylphenolate;palladium;2-pyridin-2-ylpyridine;hexafluorophosphate?
The IUPAC name of 2,4-ditert-butyl-6-phenylazanidylphenolate;palladium;2-pyridin-2-ylpyridine;hexafluorophosphate (CID 139133129) is 2,4-ditert-butyl-6-phenylazanidylphenolate;palladium;2-pyridin-2-ylpyridine;hexafluorophosphate.
What is the SMILES notation for 2,4-ditert-butyl-6-phenylazanidylphenolate;palladium;2-pyridin-2-ylpyridine;hexafluorophosphate?
The canonical SMILES for 2,4-ditert-butyl-6-phenylazanidylphenolate;palladium;2-pyridin-2-ylpyridine;hexafluorophosphate is CC(C)(C)c1cc([N-]c2ccccc2)c([O-])c(C(C)(C)C)c1.F[P-](F)(F)(F)(F)F.[Pd].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of 2,4-ditert-butyl-6-phenylazanidylphenolate;palladium;2-pyridin-2-ylpyridine;hexafluorophosphate?
The InChIKey is UUDIJRMVJQYQFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26NO.C10H8N2.F6P.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;1-7(2,3,4,5)6;/h7-13,22H,1-6H3;1-8H;;/q-1;;-1;/p-1.
What are the key properties of 2,4-ditert-butyl-6-phenylazanidylphenolate;palladium;2-pyridin-2-ylpyridine;hexafluorophosphate?
2,4-ditert-butyl-6-phenylazanidylphenolate;palladium;2-pyridin-2-ylpyridine;hexafluorophosphate has a molecular weight of 703.00 g/mol, XLogP of 11.22, 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-pyridin-2-ylpyridine;hexafluorophosphate is sourced from PubChem (CID 139133129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).