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

C36H27CeClN6O3- — CID 54608591

IUPACcerium(3+);tris((E)-N-oxido-1-phenyl-1-pyridin-2-ylmethanimine);chloride
SMILES[Ce+3].[Cl-].[O-]/N=C(\c1ccccc1)c1ccccn1.[O-]/N=C(\c1ccccc1)c1ccccn1.[O-]/N=C(\c1ccccc1)c1ccccn1
InChIInChI=1S/3C12H10N2O.Ce.ClH/c3*15-14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11;;/h3*1-9,15H;;1H/q;;;+3;/p-4/b3*14-12+;;
InChIKeyFJWDGMFMEXYQCF-CNXWMDQBSA-J
MW767.22 g/mol
LogP4.25
Rot. Bonds6

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

cerium(3+);tris((E)-N-oxido-1-phenyl-1-pyridin-2-ylmethanimine);chloride (PubChem CID 54608591) has the molecular formula C36H27CeClN6O3- and a molecular weight of 767.22 g/mol. Its IUPAC name is cerium(3+);tris((E)-N-oxido-1-phenyl-1-pyridin-2-ylmethanimine);chloride.

Molecular Properties

Compound Namecerium(3+);tris((E)-N-oxido-1-phenyl-1-pyridin-2-ylmethanimine);chloride
PubChem CID54608591
Molecular FormulaC36H27CeClN6O3-
Molecular Weight767.22 g/mol
Exact Mass766.09
IUPAC Namecerium(3+);tris((E)-N-oxido-1-phenyl-1-pyridin-2-ylmethanimine);chloride
SMILES[Ce+3].[Cl-].[O-]/N=C(\c1ccccc1)c1ccccn1.[O-]/N=C(\c1ccccc1)c1ccccn1.[O-]/N=C(\c1ccccc1)c1ccccn1
InChIInChI=1S/3C12H10N2O.Ce.ClH/c3*15-14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11;;/h3*1-9,15H;;1H/q;;;+3;/p-4/b3*14-12+;;
InChIKeyFJWDGMFMEXYQCF-CNXWMDQBSA-J
XLogP4.25
TPSA144.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.22
LogP ≤ 54.25
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(N-oxido-1-phenyl-1-pyridin-2-ylmethanimine)
CID 50910437
(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((E)-N-oxido-1-phenyl-1-pyridin-2-ylmethanimine);chloride?
The IUPAC name of cerium(3+);tris((E)-N-oxido-1-phenyl-1-pyridin-2-ylmethanimine);chloride (CID 54608591) is cerium(3+);tris((E)-N-oxido-1-phenyl-1-pyridin-2-ylmethanimine);chloride.
What is the SMILES notation for cerium(3+);tris((E)-N-oxido-1-phenyl-1-pyridin-2-ylmethanimine);chloride?
The canonical SMILES for cerium(3+);tris((E)-N-oxido-1-phenyl-1-pyridin-2-ylmethanimine);chloride is [Ce+3].[Cl-].[O-]/N=C(\c1ccccc1)c1ccccn1.[O-]/N=C(\c1ccccc1)c1ccccn1.[O-]/N=C(\c1ccccc1)c1ccccn1.
What is the InChIKey of cerium(3+);tris((E)-N-oxido-1-phenyl-1-pyridin-2-ylmethanimine);chloride?
The InChIKey is FJWDGMFMEXYQCF-CNXWMDQBSA-J. The full InChI is InChI=1S/3C12H10N2O.Ce.ClH/c3*15-14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11;;/h3*1-9,15H;;1H/q;;;+3;/p-4/b3*14-12+;;.
What are the key properties of cerium(3+);tris((E)-N-oxido-1-phenyl-1-pyridin-2-ylmethanimine);chloride?
cerium(3+);tris((E)-N-oxido-1-phenyl-1-pyridin-2-ylmethanimine);chloride has a molecular weight of 767.22 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cerium(3+);tris((E)-N-oxido-1-phenyl-1-pyridin-2-ylmethanimine);chloride is sourced from PubChem (CID 54608591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).