tetrakis(tert-butyl-oxo-(6-pyridin-2-yl-2-pyridinyl)azanium);nickel;tetrahexafluorophosphate

C56H64F24N12Ni2O4P4 — CID 139118480

IUPACtetrakis(tert-butyl-oxo-(6-pyridin-2-yl-2-pyridinyl)azanium);nickel;tetrahexafluorophosphate
SMILESCC(C)(C)[N+](=O)c1cccc(-c2ccccn2)n1.CC(C)(C)[N+](=O)c1cccc(-c2ccccn2)n1.CC(C)(C)[N+](=O)c1cccc(-c2ccccn2)n1.CC(C)(C)[N+](=O)c1cccc(-c2ccccn2)n1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ni].[Ni]
InChIInChI=1S/4C14H16N3O.4F6P.2Ni/c4*1-14(2,3)17(18)13-9-6-8-12(16-13)11-7-4-5-10-15-11;4*1-7(2,3,4,5)6;;/h4*4-10H,1-3H3;;;;;;/q4*+1;4*-1;;
InChIKeyNPBRCTUASNGGBD-UHFFFAOYSA-N
MW1666.44 g/mol
LogP26.93
Rot. Bonds8

About tetrakis(tert-butyl-oxo-(6-pyridin-2-yl-2-pyridinyl)azanium);nickel;tetrahexafluorophosphate

tetrakis(tert-butyl-oxo-(6-pyridin-2-yl-2-pyridinyl)azanium);nickel;tetrahexafluorophosphate (PubChem CID 139118480) has the molecular formula C56H64F24N12Ni2O4P4 and a molecular weight of 1666.44 g/mol. Its IUPAC name is tetrakis(tert-butyl-oxo-(6-pyridin-2-yl-2-pyridinyl)azanium);nickel;tetrahexafluorophosphate.

Molecular Properties

Compound Nametetrakis(tert-butyl-oxo-(6-pyridin-2-yl-2-pyridinyl)azanium);nickel;tetrahexafluorophosphate
PubChem CID139118480
Molecular FormulaC56H64F24N12Ni2O4P4
Molecular Weight1666.44 g/mol
Exact Mass1664.24
IUPAC Nametetrakis(tert-butyl-oxo-(6-pyridin-2-yl-2-pyridinyl)azanium);nickel;tetrahexafluorophosphate
SMILESCC(C)(C)[N+](=O)c1cccc(-c2ccccn2)n1.CC(C)(C)[N+](=O)c1cccc(-c2ccccn2)n1.CC(C)(C)[N+](=O)c1cccc(-c2ccccn2)n1.CC(C)(C)[N+](=O)c1cccc(-c2ccccn2)n1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ni].[Ni]
InChIInChI=1S/4C14H16N3O.4F6P.2Ni/c4*1-14(2,3)17(18)13-9-6-8-12(16-13)11-7-4-5-10-15-11;4*1-7(2,3,4,5)6;;/h4*4-10H,1-3H3;;;;;;/q4*+1;4*-1;;
InChIKeyNPBRCTUASNGGBD-UHFFFAOYSA-N
XLogP26.93
TPSA183.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001666.44
LogP ≤ 526.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(tert-butyl-oxo-(6-pyridin-2-yl-2-pyridinyl)azanium);nickel;tetrahexafluorophosphate?
The IUPAC name of tetrakis(tert-butyl-oxo-(6-pyridin-2-yl-2-pyridinyl)azanium);nickel;tetrahexafluorophosphate (CID 139118480) is tetrakis(tert-butyl-oxo-(6-pyridin-2-yl-2-pyridinyl)azanium);nickel;tetrahexafluorophosphate.
What is the SMILES notation for tetrakis(tert-butyl-oxo-(6-pyridin-2-yl-2-pyridinyl)azanium);nickel;tetrahexafluorophosphate?
The canonical SMILES for tetrakis(tert-butyl-oxo-(6-pyridin-2-yl-2-pyridinyl)azanium);nickel;tetrahexafluorophosphate is CC(C)(C)[N+](=O)c1cccc(-c2ccccn2)n1.CC(C)(C)[N+](=O)c1cccc(-c2ccccn2)n1.CC(C)(C)[N+](=O)c1cccc(-c2ccccn2)n1.CC(C)(C)[N+](=O)c1cccc(-c2ccccn2)n1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ni].[Ni].
What is the InChIKey of tetrakis(tert-butyl-oxo-(6-pyridin-2-yl-2-pyridinyl)azanium);nickel;tetrahexafluorophosphate?
The InChIKey is NPBRCTUASNGGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C14H16N3O.4F6P.2Ni/c4*1-14(2,3)17(18)13-9-6-8-12(16-13)11-7-4-5-10-15-11;4*1-7(2,3,4,5)6;;/h4*4-10H,1-3H3;;;;;;/q4*+1;4*-1;;.
What are the key properties of tetrakis(tert-butyl-oxo-(6-pyridin-2-yl-2-pyridinyl)azanium);nickel;tetrahexafluorophosphate?
tetrakis(tert-butyl-oxo-(6-pyridin-2-yl-2-pyridinyl)azanium);nickel;tetrahexafluorophosphate has a molecular weight of 1666.44 g/mol, XLogP of 26.93, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(tert-butyl-oxo-(6-pyridin-2-yl-2-pyridinyl)azanium);nickel;tetrahexafluorophosphate is sourced from PubChem (CID 139118480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).