cerium(3+);tris(N-oxido-1-phenyl-1-pyridin-2-ylmethanimine)

C36H27CeN6O3 — CID 50910437

IUPACcerium(3+);tris(N-oxido-1-phenyl-1-pyridin-2-ylmethanimine)
SMILES[Ce+3].[O-]N=C(c1ccccc1)c1ccccn1.[O-]N=C(c1ccccc1)c1ccccn1.[O-]N=C(c1ccccc1)c1ccccn1
InChIInChI=1S/3C12H10N2O.Ce/c3*15-14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11;/h3*1-9,15H;/q;;;+3/p-3
InChIKeyMPIUFXULGQOVOV-UHFFFAOYSA-K
MW731.77 g/mol
LogP7.25
Rot. Bonds6

About cerium(3+);tris(N-oxido-1-phenyl-1-pyridin-2-ylmethanimine)

cerium(3+);tris(N-oxido-1-phenyl-1-pyridin-2-ylmethanimine) (PubChem CID 50910437) has the molecular formula C36H27CeN6O3 and a molecular weight of 731.77 g/mol. Its IUPAC name is cerium(3+);tris(N-oxido-1-phenyl-1-pyridin-2-ylmethanimine).

Molecular Properties

Compound Namecerium(3+);tris(N-oxido-1-phenyl-1-pyridin-2-ylmethanimine)
PubChem CID50910437
Molecular FormulaC36H27CeN6O3
Molecular Weight731.77 g/mol
Exact Mass731.12
IUPAC Namecerium(3+);tris(N-oxido-1-phenyl-1-pyridin-2-ylmethanimine)
SMILES[Ce+3].[O-]N=C(c1ccccc1)c1ccccn1.[O-]N=C(c1ccccc1)c1ccccn1.[O-]N=C(c1ccccc1)c1ccccn1
InChIInChI=1S/3C12H10N2O.Ce/c3*15-14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11;/h3*1-9,15H;/q;;;+3/p-3
InChIKeyMPIUFXULGQOVOV-UHFFFAOYSA-K
XLogP7.25
TPSA144.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.77
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cerium(3+);tris((E)-N-oxido-1-phenyl-1-pyridin-2-ylmethanimine);chloride
CID 54608591
(NZ)-N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine
CID 135427108
(N2Z,N6Z)-2-N,6-N-bis[phenyl(pyridin-2-yl)methylidene]pyridine-2,6-dicarbohydrazonate
CID 102083866
N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]pyridin-2-amine
CID 6512079
N-methyl-N-[[phenyl(pyridin-2-yl)methylidene]amino]aniline
CID 90750813
1-phenyl-N-[(1R)-1-phenylethyl]-1-pyridin-2-ylmethanimine
CID 102238244
(NE)-N-[pyridin-2-yl(pyridin-4-yl)methylidene]hydroxylamine
CID 137180821
1-phenyl-N-[4-[[4-[[phenyl(pyridin-2-yl)methylidene]amino]phenyl]methyl]phenyl]-1-pyridin-2-ylmethanimine
CID 86041704
(Z)-1-phenyl-N-phenylmethoxy-1-pyridin-2-ylmethanimine
CID 87293171
N-[(1R)-1-(2-diphenylphosphanylphenyl)ethyl]-1-phenyl-1-pyridin-2-ylmethanimine
CID 102223100
methyl N-[[phenyl(pyridin-2-yl)methylidene]amino]carbamate
CID 5103078
1-O-(benzhydrylideneamino) 4-O-[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanedioate
CID 59685826

Frequently Asked Questions

What is the IUPAC name of cerium(3+);tris(N-oxido-1-phenyl-1-pyridin-2-ylmethanimine)?
The IUPAC name of cerium(3+);tris(N-oxido-1-phenyl-1-pyridin-2-ylmethanimine) (CID 50910437) is cerium(3+);tris(N-oxido-1-phenyl-1-pyridin-2-ylmethanimine).
What is the SMILES notation for cerium(3+);tris(N-oxido-1-phenyl-1-pyridin-2-ylmethanimine)?
The canonical SMILES for cerium(3+);tris(N-oxido-1-phenyl-1-pyridin-2-ylmethanimine) is [Ce+3].[O-]N=C(c1ccccc1)c1ccccn1.[O-]N=C(c1ccccc1)c1ccccn1.[O-]N=C(c1ccccc1)c1ccccn1.
What is the InChIKey of cerium(3+);tris(N-oxido-1-phenyl-1-pyridin-2-ylmethanimine)?
The InChIKey is MPIUFXULGQOVOV-UHFFFAOYSA-K. The full InChI is InChI=1S/3C12H10N2O.Ce/c3*15-14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11;/h3*1-9,15H;/q;;;+3/p-3.
What are the key properties of cerium(3+);tris(N-oxido-1-phenyl-1-pyridin-2-ylmethanimine)?
cerium(3+);tris(N-oxido-1-phenyl-1-pyridin-2-ylmethanimine) has a molecular weight of 731.77 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cerium(3+);tris(N-oxido-1-phenyl-1-pyridin-2-ylmethanimine) is sourced from PubChem (CID 50910437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).