tetrakis(N-tert-butyl-N-oxidopyridin-2-amine);cerium(4+)

C36H52CeN8O4 — CID 139140264

IUPACtetrakis(N-tert-butyl-N-oxidopyridin-2-amine);cerium(4+)
SMILESCC(C)(C)N([O-])c1ccccn1.CC(C)(C)N([O-])c1ccccn1.CC(C)(C)N([O-])c1ccccn1.CC(C)(C)N([O-])c1ccccn1.[Ce+4]
InChIInChI=1S/4C9H13N2O.Ce/c4*1-9(2,3)11(12)8-6-4-5-7-10-8;/h4*4-7H,1-3H3;/q4*-1;+4
InChIKeyNPVGFVBHZOOTEL-UHFFFAOYSA-N
MW800.98 g/mol
LogP8.74
Rot. Bonds4

About tetrakis(N-tert-butyl-N-oxidopyridin-2-amine);cerium(4+)

tetrakis(N-tert-butyl-N-oxidopyridin-2-amine);cerium(4+) (PubChem CID 139140264) has the molecular formula C36H52CeN8O4 and a molecular weight of 800.98 g/mol. Its IUPAC name is tetrakis(N-tert-butyl-N-oxidopyridin-2-amine);cerium(4+).

Molecular Properties

Compound Nametetrakis(N-tert-butyl-N-oxidopyridin-2-amine);cerium(4+)
PubChem CID139140264
Molecular FormulaC36H52CeN8O4
Molecular Weight800.98 g/mol
Exact Mass800.32
IUPAC Nametetrakis(N-tert-butyl-N-oxidopyridin-2-amine);cerium(4+)
SMILESCC(C)(C)N([O-])c1ccccn1.CC(C)(C)N([O-])c1ccccn1.CC(C)(C)N([O-])c1ccccn1.CC(C)(C)N([O-])c1ccccn1.[Ce+4]
InChIInChI=1S/4C9H13N2O.Ce/c4*1-9(2,3)11(12)8-6-4-5-7-10-8;/h4*4-7H,1-3H3;/q4*-1;+4
InChIKeyNPVGFVBHZOOTEL-UHFFFAOYSA-N
XLogP8.74
TPSA156.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.98
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Bis(di-2-pyridylaminato N,N'-dioxide)nickel(II) methanol solvate
CID 139069474
Bis[bis(1-oxo-2-pyridyl)aminato]copper(II) tetrahydrate
CID 139076268
bis(N-tert-butyl-N-oxidopyridin-2-amine);bis(tert-butyl-oxo-pyridin-2-ylazanium);bis(copper(1+));ditetrafluoroborate
CID 139114631
bis(N-tert-butyl-N-oxidopyridin-2-amine);bis(tert-butyl-oxo-pyridin-2-ylazanium);bis(copper(1+));diperchlorate
CID 139114632
Tetrakis(tert-butyl-oxo-(6-pyridin-2-yl-2-pyridinyl)azanium);nickel;tetrahexafluorophosphate
CID 139118480
Cr3(dpa)4(NCO)2
CID 139119135
Tetrakis(dipyridin-2-ylazanide);bis(tungsten(2+))
CID 139127429
hexakis(N-tert-butyl-N-oxidopyridin-2-amine);bis(cerium(3+))
CID 139140263
Tetrakis(cobalt(2+));cobalt(3+);tetrakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);diisothiocyanate;perchlorate
CID 139154585
Cr2(DpyF)4
CID 139155258
Ru2(ap)4ONO2
CID 139169889
Tetrakis(dipyridin-2-ylazanide);molybdenum(2+);tungsten(2+)
CID 139181102

Frequently Asked Questions

What is the IUPAC name of tetrakis(N-tert-butyl-N-oxidopyridin-2-amine);cerium(4+)?
The IUPAC name of tetrakis(N-tert-butyl-N-oxidopyridin-2-amine);cerium(4+) (CID 139140264) is tetrakis(N-tert-butyl-N-oxidopyridin-2-amine);cerium(4+).
What is the SMILES notation for tetrakis(N-tert-butyl-N-oxidopyridin-2-amine);cerium(4+)?
The canonical SMILES for tetrakis(N-tert-butyl-N-oxidopyridin-2-amine);cerium(4+) is CC(C)(C)N([O-])c1ccccn1.CC(C)(C)N([O-])c1ccccn1.CC(C)(C)N([O-])c1ccccn1.CC(C)(C)N([O-])c1ccccn1.[Ce+4].
What is the InChIKey of tetrakis(N-tert-butyl-N-oxidopyridin-2-amine);cerium(4+)?
The InChIKey is NPVGFVBHZOOTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H13N2O.Ce/c4*1-9(2,3)11(12)8-6-4-5-7-10-8;/h4*4-7H,1-3H3;/q4*-1;+4.
What are the key properties of tetrakis(N-tert-butyl-N-oxidopyridin-2-amine);cerium(4+)?
tetrakis(N-tert-butyl-N-oxidopyridin-2-amine);cerium(4+) has a molecular weight of 800.98 g/mol, XLogP of 8.74, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(N-tert-butyl-N-oxidopyridin-2-amine);cerium(4+) is sourced from PubChem (CID 139140264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).