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

C30H26Cu2N6O2S2 — CID 139176793

IUPACdicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisothiocyanate
SMILESC[C@@H](/N=C/c1ccccc1[O-])c1ccccn1.C[C@H](/N=C/c1ccccc1[O-])c1ccccn1.[Cu+2].[Cu+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/2C14H14N2O.2CNS.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
InChIKeyLZUFSVSBMDADKI-WTTNCUKQSA-L
MW693.80 g/mol
LogP5.98
Rot. Bonds6

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

dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisothiocyanate (PubChem CID 139176793) has the molecular formula C30H26Cu2N6O2S2 and a molecular weight of 693.80 g/mol. Its IUPAC name is dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisothiocyanate.

Molecular Properties

Compound Namedicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisothiocyanate
PubChem CID139176793
Molecular FormulaC30H26Cu2N6O2S2
Molecular Weight693.80 g/mol
Exact Mass692.02
IUPAC Namedicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisothiocyanate
SMILESC[C@@H](/N=C/c1ccccc1[O-])c1ccccn1.C[C@H](/N=C/c1ccccc1[O-])c1ccccn1.[Cu+2].[Cu+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/2C14H14N2O.2CNS.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
InChIKeyLZUFSVSBMDADKI-WTTNCUKQSA-L
XLogP5.98
TPSA141.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.80
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

Beryllium;2-pyridin-2-ylphenolate
CID 100943966
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
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
Chloroform;bis(4-methylphenolate);platinum(2+);2-pyridin-2-ylpyridine
CID 139044462
bis(nickel(2+));bis(2-[[2-[(E)-(2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate)
CID 139056067
oxo (N,N'-bis(2-hydroxybenzyl)-N-(methyl)-N'-(pyridylmethyl)-1,3-propanodiamine)-vanadium (IV) hemihydrate
CID 139057303
Cobalt(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;bis(pyridine);tetraphenylboranuide
CID 139057499
Bis[4-Bromo-2-(pyridin-2-ylmethyliminomethyl)phenolato]manganese(III) nitrate
CID 139068050

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;diisothiocyanate?
The IUPAC name of dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisothiocyanate (CID 139176793) is dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisothiocyanate.
What is the SMILES notation for dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisothiocyanate?
The canonical SMILES for dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisothiocyanate is C[C@@H](/N=C/c1ccccc1[O-])c1ccccn1.C[C@H](/N=C/c1ccccc1[O-])c1ccccn1.[Cu+2].[Cu+2].[N-]=C=S.[N-]=C=S.
What is the InChIKey of dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisothiocyanate?
The InChIKey is LZUFSVSBMDADKI-WTTNCUKQSA-L. The full InChI is InChI=1S/2C14H14N2O.2CNS.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;diisothiocyanate?
dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisothiocyanate has a molecular weight of 693.80 g/mol, XLogP of 5.98, 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;diisothiocyanate is sourced from PubChem (CID 139176793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).