hexakis(N-tert-butyl-N-oxidopyridin-2-amine);bis(cerium(3+))

C54H78Ce2N12O6 — CID 139140263

IUPAChexakis(N-tert-butyl-N-oxidopyridin-2-amine);bis(cerium(3+))
SMILESCC(C)(C)N([O-])c1ccccn1.CC(C)(C)N([O-])c1ccccn1.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+3].[Ce+3]
InChIInChI=1S/6C9H13N2O.2Ce/c6*1-9(2,3)11(12)8-6-4-5-7-10-8;;/h6*4-7H,1-3H3;;/q6*-1;2*+3
InChIKeyPLASCFMLFGLLKL-UHFFFAOYSA-N
MW1271.53 g/mol
LogP13.11
Rot. Bonds6

About hexakis(N-tert-butyl-N-oxidopyridin-2-amine);bis(cerium(3+))

hexakis(N-tert-butyl-N-oxidopyridin-2-amine);bis(cerium(3+)) (PubChem CID 139140263) has the molecular formula C54H78Ce2N12O6 and a molecular weight of 1271.53 g/mol. Its IUPAC name is hexakis(N-tert-butyl-N-oxidopyridin-2-amine);bis(cerium(3+)).

Molecular Properties

Compound Namehexakis(N-tert-butyl-N-oxidopyridin-2-amine);bis(cerium(3+))
PubChem CID139140263
Molecular FormulaC54H78Ce2N12O6
Molecular Weight1271.53 g/mol
Exact Mass1270.43
IUPAC Namehexakis(N-tert-butyl-N-oxidopyridin-2-amine);bis(cerium(3+))
SMILESCC(C)(C)N([O-])c1ccccn1.CC(C)(C)N([O-])c1ccccn1.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+3].[Ce+3]
InChIInChI=1S/6C9H13N2O.2Ce/c6*1-9(2,3)11(12)8-6-4-5-7-10-8;;/h6*4-7H,1-3H3;;/q6*-1;2*+3
InChIKeyPLASCFMLFGLLKL-UHFFFAOYSA-N
XLogP13.11
TPSA235.14 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001271.53
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexakis(N-tert-butyl-N-oxidopyridin-2-amine);bis(cerium(3+))?
The IUPAC name of hexakis(N-tert-butyl-N-oxidopyridin-2-amine);bis(cerium(3+)) (CID 139140263) is hexakis(N-tert-butyl-N-oxidopyridin-2-amine);bis(cerium(3+)).
What is the SMILES notation for hexakis(N-tert-butyl-N-oxidopyridin-2-amine);bis(cerium(3+))?
The canonical SMILES for hexakis(N-tert-butyl-N-oxidopyridin-2-amine);bis(cerium(3+)) 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.CC(C)(C)N([O-])c1ccccn1.CC(C)(C)N([O-])c1ccccn1.[Ce+3].[Ce+3].
What is the InChIKey of hexakis(N-tert-butyl-N-oxidopyridin-2-amine);bis(cerium(3+))?
The InChIKey is PLASCFMLFGLLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/6C9H13N2O.2Ce/c6*1-9(2,3)11(12)8-6-4-5-7-10-8;;/h6*4-7H,1-3H3;;/q6*-1;2*+3.
What are the key properties of hexakis(N-tert-butyl-N-oxidopyridin-2-amine);bis(cerium(3+))?
hexakis(N-tert-butyl-N-oxidopyridin-2-amine);bis(cerium(3+)) has a molecular weight of 1271.53 g/mol, XLogP of 13.11, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(N-tert-butyl-N-oxidopyridin-2-amine);bis(cerium(3+)) is sourced from PubChem (CID 139140263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).