dizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate

C40H30N6O4Zn2 — CID 139041446

IUPACdizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate
SMILESN#C[O-].N#C[O-].[O-]c1ccccc1/C=N/[C@@H](c1ccccc1)c1ccccn1.[O-]c1ccccc1/C=N/[C@H](c1ccccc1)c1ccccn1.[Zn+2].[Zn+2]
InChIInChI=1S/2C19H16N2O.2CHNO.2Zn/c2*22-18-12-5-4-10-16(18)14-21-19(15-8-2-1-3-9-15)17-11-6-7-13-20-17;2*2-1-3;;/h2*1-14,19,22H;2*3H;;/q;;;;2*+2/p-4/b2*21-14+;;;;/t2*19-;;;;/m10..../s1
InChIKeyDTJLDDISNPQYPO-IBTGMVKJSA-J
MW789.50 g/mol
LogP4.38
Rot. Bonds8

About dizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate

dizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate (PubChem CID 139041446) has the molecular formula C40H30N6O4Zn2 and a molecular weight of 789.50 g/mol. Its IUPAC name is dizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate.

Molecular Properties

Compound Namedizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate
PubChem CID139041446
Molecular FormulaC40H30N6O4Zn2
Molecular Weight789.50 g/mol
Exact Mass786.09
IUPAC Namedizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate
SMILESN#C[O-].N#C[O-].[O-]c1ccccc1/C=N/[C@@H](c1ccccc1)c1ccccn1.[O-]c1ccccc1/C=N/[C@H](c1ccccc1)c1ccccn1.[Zn+2].[Zn+2]
InChIInChI=1S/2C19H16N2O.2CHNO.2Zn/c2*22-18-12-5-4-10-16(18)14-21-19(15-8-2-1-3-9-15)17-11-6-7-13-20-17;2*2-1-3;;/h2*1-14,19,22H;2*3H;;/q;;;;2*+2/p-4/b2*21-14+;;;;/t2*19-;;;;/m10..../s1
InChIKeyDTJLDDISNPQYPO-IBTGMVKJSA-J
XLogP4.38
TPSA190.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500789.50
LogP ≤ 54.38
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

Bis(4-chloro-2-(pyridin-2-ylmethyliminomethyl)phenolate);nickel(2+)
CID 24193982
2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 11520037
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;bis(2-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenolate);dicyanate
CID 139041447
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{2'-[1-(2-hydroxyphenyl)ethylidene]benzohydrazido}bis(pyridine-kappaN)zinc(II)
CID 139066729
[2,2'-{1,2-Phenylenebis(nitrilomethylylidyne)}diphenolato-kappa^4^O,N,N',O'](pyridine-kappaN)zinc(II)
CID 139072073
1385 MS4 [Co(salophen)(py)2]ClO4
CID 139076984
Di-mu-perchlorato-bis{mu-2-[(2-pyridyl)methylaminomethyl]phenolato)dicopper(II) acetonitrile disolvate
CID 139077077

Frequently Asked Questions

What is the IUPAC name of dizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate?
The IUPAC name of dizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate (CID 139041446) is dizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate.
What is the SMILES notation for dizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate?
The canonical SMILES for dizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate is N#C[O-].N#C[O-].[O-]c1ccccc1/C=N/[C@@H](c1ccccc1)c1ccccn1.[O-]c1ccccc1/C=N/[C@H](c1ccccc1)c1ccccn1.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate?
The InChIKey is DTJLDDISNPQYPO-IBTGMVKJSA-J. The full InChI is InChI=1S/2C19H16N2O.2CHNO.2Zn/c2*22-18-12-5-4-10-16(18)14-21-19(15-8-2-1-3-9-15)17-11-6-7-13-20-17;2*2-1-3;;/h2*1-14,19,22H;2*3H;;/q;;;;2*+2/p-4/b2*21-14+;;;;/t2*19-;;;;/m10..../s1.
What are the key properties of dizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate?
dizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate has a molecular weight of 789.50 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate is sourced from PubChem (CID 139041446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).