acetonitrile;erbium(3+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;4-prop-2-enoxy-2,6-dipyridin-2-ylpyridine;dinitrate

C35H29ErN6O9 — CID 139078363

IUPACacetonitrile;erbium(3+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;4-prop-2-enoxy-2,6-dipyridin-2-ylpyridine;dinitrate
SMILESC=CCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1.CC#N.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Er+3]
InChIInChI=1S/C18H15N3O.C15H12O2.C2H3N.Er.2NO3/c1-2-11-22-14-12-17(15-7-3-5-9-19-15)21-18(13-14)16-8-4-6-10-20-16;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-2-3;;2*2-1(3)4/h2-10,12-13H,1,11H2;1-11,16H;1H3;;;/q;;;+3;2*-1/p-1/b;14-11-;;;;
InChIKeyKVHIDEHNUDVYNE-QEOAOYNCSA-M
MW844.91 g/mol
LogP6.09
Rot. Bonds8

About acetonitrile;erbium(3+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;4-prop-2-enoxy-2,6-dipyridin-2-ylpyridine;dinitrate

acetonitrile;erbium(3+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;4-prop-2-enoxy-2,6-dipyridin-2-ylpyridine;dinitrate (PubChem CID 139078363) has the molecular formula C35H29ErN6O9 and a molecular weight of 844.91 g/mol. Its IUPAC name is acetonitrile;erbium(3+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;4-prop-2-enoxy-2,6-dipyridin-2-ylpyridine;dinitrate.

Molecular Properties

Compound Nameacetonitrile;erbium(3+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;4-prop-2-enoxy-2,6-dipyridin-2-ylpyridine;dinitrate
PubChem CID139078363
Molecular FormulaC35H29ErN6O9
Molecular Weight844.91 g/mol
Exact Mass843.13
IUPAC Nameacetonitrile;erbium(3+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;4-prop-2-enoxy-2,6-dipyridin-2-ylpyridine;dinitrate
SMILESC=CCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1.CC#N.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Er+3]
InChIInChI=1S/C18H15N3O.C15H12O2.C2H3N.Er.2NO3/c1-2-11-22-14-12-17(15-7-3-5-9-19-15)21-18(13-14)16-8-4-6-10-20-16;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-2-3;;2*2-1(3)4/h2-10,12-13H,1,11H2;1-11,16H;1H3;;;/q;;;+3;2*-1/p-1/b;14-11-;;;;
InChIKeyKVHIDEHNUDVYNE-QEOAOYNCSA-M
XLogP6.09
TPSA244.22 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.91
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4'-Allyloxy-2,2':6',2''-terpyridine-kappa^3^N,N',N'') (dibenzoylmethanido-kappa^2^O,O')bis(nitrato-kappa^2^O,O') neodymium(III) acetonitrile solvate
CID 139078165
Bis(acetonitrile);bis(manganese(3+));bis(3-methoxybenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate
CID 139168657
erbium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);nitrate
CID 168341689
dysprosium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);nitrate
CID 168341690

Frequently Asked Questions

What is the IUPAC name of acetonitrile;erbium(3+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;4-prop-2-enoxy-2,6-dipyridin-2-ylpyridine;dinitrate?
The IUPAC name of acetonitrile;erbium(3+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;4-prop-2-enoxy-2,6-dipyridin-2-ylpyridine;dinitrate (CID 139078363) is acetonitrile;erbium(3+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;4-prop-2-enoxy-2,6-dipyridin-2-ylpyridine;dinitrate.
What is the SMILES notation for acetonitrile;erbium(3+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;4-prop-2-enoxy-2,6-dipyridin-2-ylpyridine;dinitrate?
The canonical SMILES for acetonitrile;erbium(3+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;4-prop-2-enoxy-2,6-dipyridin-2-ylpyridine;dinitrate is C=CCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1.CC#N.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Er+3].
What is the InChIKey of acetonitrile;erbium(3+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;4-prop-2-enoxy-2,6-dipyridin-2-ylpyridine;dinitrate?
The InChIKey is KVHIDEHNUDVYNE-QEOAOYNCSA-M. The full InChI is InChI=1S/C18H15N3O.C15H12O2.C2H3N.Er.2NO3/c1-2-11-22-14-12-17(15-7-3-5-9-19-15)21-18(13-14)16-8-4-6-10-20-16;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-2-3;;2*2-1(3)4/h2-10,12-13H,1,11H2;1-11,16H;1H3;;;/q;;;+3;2*-1/p-1/b;14-11-;;;;.
What are the key properties of acetonitrile;erbium(3+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;4-prop-2-enoxy-2,6-dipyridin-2-ylpyridine;dinitrate?
acetonitrile;erbium(3+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;4-prop-2-enoxy-2,6-dipyridin-2-ylpyridine;dinitrate has a molecular weight of 844.91 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;erbium(3+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;4-prop-2-enoxy-2,6-dipyridin-2-ylpyridine;dinitrate is sourced from PubChem (CID 139078363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).