dizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate

C30H26N6O4Zn2 — CID 139041445

IUPACdizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate
SMILESC[C@@H](/N=C/c1ccccc1[O-])c1ccccn1.C[C@H](/N=C/c1ccccc1[O-])c1ccccn1.N#C[O-].N#C[O-].[Zn+2].[Zn+2]
InChIInChI=1S/2C14H14N2O.2CHNO.2Zn/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;2*3H;;/q;;;;2*+2/p-4/b2*16-10+;;;;/t2*11-;;;;/m10..../s1
InChIKeyLRTUJEZSEOZPFH-WTTNCUKQSA-J
MW665.36 g/mol
LogP2.32
Rot. Bonds6

About dizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate

dizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate (PubChem CID 139041445) has the molecular formula C30H26N6O4Zn2 and a molecular weight of 665.36 g/mol. Its IUPAC name is dizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate.

Molecular Properties

Compound Namedizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate
PubChem CID139041445
Molecular FormulaC30H26N6O4Zn2
Molecular Weight665.36 g/mol
Exact Mass662.06
IUPAC Namedizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate
SMILESC[C@@H](/N=C/c1ccccc1[O-])c1ccccn1.C[C@H](/N=C/c1ccccc1[O-])c1ccccn1.N#C[O-].N#C[O-].[Zn+2].[Zn+2]
InChIInChI=1S/2C14H14N2O.2CHNO.2Zn/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;2*3H;;/q;;;;2*+2/p-4/b2*16-10+;;;;/t2*11-;;;;/m10..../s1
InChIKeyLRTUJEZSEOZPFH-WTTNCUKQSA-J
XLogP2.32
TPSA190.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.36
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

copper bis((NE,1Z)-2-hydroxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate)
CID 135439973
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-[[(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
Bis[4-Bromo-2-(pyridin-2-ylmethyliminomethyl)phenolato]manganese(III) nitrate
CID 139068050
Aqua(pyridine-kappaN)(N-salicylideneglycinato-kappa^3^N,O,O')copper(II)
CID 139068540
Bis{N-(2-hydroxybenzoyl)-N'-[1-(2-pyridyl)ethylidene]hydrazinato]copper(II)
CID 139069835
Bis{N-(2-hydroxybenzoyl)-N'-[1-(2-pyridyl)ethylidene]hydrazinato}nickel(II)
CID 139070223

Frequently Asked Questions

What is the IUPAC name of dizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate?
The IUPAC name of dizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate (CID 139041445) is dizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate.
What is the SMILES notation for dizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate?
The canonical SMILES for dizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate is C[C@@H](/N=C/c1ccccc1[O-])c1ccccn1.C[C@H](/N=C/c1ccccc1[O-])c1ccccn1.N#C[O-].N#C[O-].[Zn+2].[Zn+2].
What is the InChIKey of dizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate?
The InChIKey is LRTUJEZSEOZPFH-WTTNCUKQSA-J. The full InChI is InChI=1S/2C14H14N2O.2CHNO.2Zn/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;2*3H;;/q;;;;2*+2/p-4/b2*16-10+;;;;/t2*11-;;;;/m10..../s1.
What are the key properties of dizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate?
dizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate has a molecular weight of 665.36 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate is sourced from PubChem (CID 139041445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).