dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate

C30H26Cu2N6O4 — CID 139176794

IUPACdicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate
SMILESC[C@@H](/N=C/c1ccccc1[O-])c1ccccn1.C[C@H](/N=C/c1ccccc1[O-])c1ccccn1.[Cu+2].[Cu+2].[N-]=C=O.[N-]=C=O
InChIInChI=1S/2C14H14N2O.2CNO.2Cu/c2*1-11(13-7-4-5-9-15-13)16-10-12-6-2-3-8-14(12)17;2*2-1-3;;/h2*2-11,17H,1H3;;;;/q;;2*-1;2*+2/p-2/b2*16-10+;;;;/t2*11-;;;;/m10..../s1
InChIKeyNIDPYFUZPUVJCP-WTTNCUKQSA-L
MW661.67 g/mol
LogP4.45
Rot. Bonds6

About dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate

dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate (PubChem CID 139176794) has the molecular formula C30H26Cu2N6O4 and a molecular weight of 661.67 g/mol. Its IUPAC name is dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate.

Molecular Properties

Compound Namedicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate
PubChem CID139176794
Molecular FormulaC30H26Cu2N6O4
Molecular Weight661.67 g/mol
Exact Mass660.06
IUPAC Namedicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate
SMILESC[C@@H](/N=C/c1ccccc1[O-])c1ccccn1.C[C@H](/N=C/c1ccccc1[O-])c1ccccn1.[Cu+2].[Cu+2].[N-]=C=O.[N-]=C=O
InChIInChI=1S/2C14H14N2O.2CNO.2Cu/c2*1-11(13-7-4-5-9-15-13)16-10-12-6-2-3-8-14(12)17;2*2-1-3;;/h2*2-11,17H,1H3;;;;/q;;2*-1;2*+2/p-2/b2*16-10+;;;;/t2*11-;;;;/m10..../s1
InChIKeyNIDPYFUZPUVJCP-WTTNCUKQSA-L
XLogP4.45
TPSA175.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.67
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate with MolForge

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Related Compounds

2-[[3-[(2-Hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 44532524
Beryllium;2-pyridin-2-ylphenolate
CID 100943966
copper bis((NE,1Z)-2-hydroxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate)
CID 135439973
2-[[2-[(2-Hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 15493502
Bis(4-chloro-2-(pyridin-2-ylmethyliminomethyl)phenolate);nickel(2+)
CID 24193982
[(Z)-C-(2-hydroxyphenyl)-N-[(E)-2-pyridylmethyleneamino]carbonimidoyl]oxy-[(E)-C-(2-hydroxyphenyl)-N-[(E)-2-pyridylmethyleneamino]carbonimidoyl]oxy-copper
CID 135484771
2-[[2-[(2-Hydroxyphenyl)methyl-(2-methyl-3-pyridinyl)amino]ethyl-(2-methyl-3-pyridinyl)amino]methyl]phenol
CID 91200178
2-[[(3,5-Dimethyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);zirconium(4+)
CID 139039284
cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate
CID 139041312
dizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate
CID 139041445
dizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate
CID 139041446
dizinc;bis(2-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenolate);dicyanate
CID 139041447

Frequently Asked Questions

What is the IUPAC name of dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate?
The IUPAC name of dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate (CID 139176794) is dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate.
What is the SMILES notation for dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate?
The canonical SMILES for dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate is C[C@@H](/N=C/c1ccccc1[O-])c1ccccn1.C[C@H](/N=C/c1ccccc1[O-])c1ccccn1.[Cu+2].[Cu+2].[N-]=C=O.[N-]=C=O.
What is the InChIKey of dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate?
The InChIKey is NIDPYFUZPUVJCP-WTTNCUKQSA-L. The full InChI is InChI=1S/2C14H14N2O.2CNO.2Cu/c2*1-11(13-7-4-5-9-15-13)16-10-12-6-2-3-8-14(12)17;2*2-1-3;;/h2*2-11,17H,1H3;;;;/q;;2*-1;2*+2/p-2/b2*16-10+;;;;/t2*11-;;;;/m10..../s1.
What are the key properties of dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate?
dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate has a molecular weight of 661.67 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate is sourced from PubChem (CID 139176794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).