dizinc;acetonitrile;lanthanum(3+);bis(2-methoxy-6-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diisothiocyanate;nitrate

C40H39LaN8O11S2Zn2 — CID 139167142

IUPACdizinc;acetonitrile;lanthanum(3+);bis(2-methoxy-6-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diisothiocyanate;nitrate
SMILESCC#N.COc1cccc(/C=N/CC/N=C/c2cccc(OC)c2[O-])c1[O-].COc1cccc(/C=N\CC/N=C\c2cccc(OC)c2[O-])c1[O-].O=[N+]([O-])[O-].[La+3].[N-]=C=S.[N-]=C=S.[Zn+2].[Zn+2]
InChIInChI=1S/2C18H20N2O4.C2H3N.2CNS.La.NO3.2Zn/c2*1-23-15-7-3-5-13(17(15)21)11-19-9-10-20-12-14-6-4-8-16(24-2)18(14)22;1-2-3;2*2-1-3;;2-1(3)4;;/h2*3-8,11-12,21-22H,9-10H2,1-2H3;1H3;;;;;;/q;;;2*-1;+3;-1;2*+2/p-4/b19-11+,20-12+;19-11-,20-12-;;;;;;;
InChIKeyNBKWHFZLMINVHX-QUQUURKISA-J
MW1141.62 g/mol
LogP4.38
Rot. Bonds14

About dizinc;acetonitrile;lanthanum(3+);bis(2-methoxy-6-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diisothiocyanate;nitrate

dizinc;acetonitrile;lanthanum(3+);bis(2-methoxy-6-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diisothiocyanate;nitrate (PubChem CID 139167142) has the molecular formula C40H39LaN8O11S2Zn2 and a molecular weight of 1141.62 g/mol. Its IUPAC name is dizinc;acetonitrile;lanthanum(3+);bis(2-methoxy-6-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diisothiocyanate;nitrate.

Molecular Properties

Compound Namedizinc;acetonitrile;lanthanum(3+);bis(2-methoxy-6-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diisothiocyanate;nitrate
PubChem CID139167142
Molecular FormulaC40H39LaN8O11S2Zn2
Molecular Weight1141.62 g/mol
Exact Mass1137.98
IUPAC Namedizinc;acetonitrile;lanthanum(3+);bis(2-methoxy-6-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diisothiocyanate;nitrate
SMILESCC#N.COc1cccc(/C=N/CC/N=C/c2cccc(OC)c2[O-])c1[O-].COc1cccc(/C=N\CC/N=C\c2cccc(OC)c2[O-])c1[O-].O=[N+]([O-])[O-].[La+3].[N-]=C=S.[N-]=C=S.[Zn+2].[Zn+2]
InChIInChI=1S/2C18H20N2O4.C2H3N.2CNS.La.NO3.2Zn/c2*1-23-15-7-3-5-13(17(15)21)11-19-9-10-20-12-14-6-4-8-16(24-2)18(14)22;1-2-3;2*2-1-3;;2-1(3)4;;/h2*3-8,11-12,21-22H,9-10H2,1-2H3;1H3;;;;;;/q;;;2*-1;+3;-1;2*+2/p-4/b19-11+,20-12+;19-11-,20-12-;;;;;;;
InChIKeyNBKWHFZLMINVHX-QUQUURKISA-J
XLogP4.38
TPSA313.19 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.62
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_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

lanthanum(3+);methanol;2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate;nickel(2+);trinitrate
CID 139075236
bis(2-methoxy-6-[2-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenolate);bis(yttrium(3+));dinitrate
CID 139116350
copper;2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;terbium(3+);trinitrate
CID 139036889
zinc bis(2-(2-hydroxyethyliminomethyl)-6-methoxyphenolate)
CID 139072510
heptakis(cobalt(2+));hexakis(2-methoxy-6-(methyliminomethyl)phenolate);hexahydroxide;dinitrate
CID 139158186
dichloromethane;2,2-dimethylpropanoate;manganese(3+);2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate
CID 139162468
tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(dysprosium(3+));ethanol;triisothiocyanate
CID 139140670
dizinc;bis(acetonitrile);methanolate;tetrakis(2-methoxy-6-methoxycarbonylphenolate);bis(terbium(3+));tetranitrate
CID 139172743
dizinc;bis(acetonitrile);tetrakis(2-methoxy-6-methoxycarbonylphenolate);bis(ytterbium(3+));dihydroxide;tetranitrate
CID 139172742
sodium;cobalt(3+);2-ethoxy-6-[[3-[(3-ethoxy-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate;diisothiocyanate;hydrate
CID 139171905
manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate
CID 139074438
bis(gadolinium(3+));bis(2-methoxy-6-[2-[2-(3-methoxy-2-oxidophenyl)-3-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]phenolate)
CID 139196879

Frequently Asked Questions

What is the IUPAC name of dizinc;acetonitrile;lanthanum(3+);bis(2-methoxy-6-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diisothiocyanate;nitrate?
The IUPAC name of dizinc;acetonitrile;lanthanum(3+);bis(2-methoxy-6-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diisothiocyanate;nitrate (CID 139167142) is dizinc;acetonitrile;lanthanum(3+);bis(2-methoxy-6-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diisothiocyanate;nitrate.
What is the SMILES notation for dizinc;acetonitrile;lanthanum(3+);bis(2-methoxy-6-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diisothiocyanate;nitrate?
The canonical SMILES for dizinc;acetonitrile;lanthanum(3+);bis(2-methoxy-6-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diisothiocyanate;nitrate is CC#N.COc1cccc(/C=N/CC/N=C/c2cccc(OC)c2[O-])c1[O-].COc1cccc(/C=N\CC/N=C\c2cccc(OC)c2[O-])c1[O-].O=[N+]([O-])[O-].[La+3].[N-]=C=S.[N-]=C=S.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;acetonitrile;lanthanum(3+);bis(2-methoxy-6-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diisothiocyanate;nitrate?
The InChIKey is NBKWHFZLMINVHX-QUQUURKISA-J. The full InChI is InChI=1S/2C18H20N2O4.C2H3N.2CNS.La.NO3.2Zn/c2*1-23-15-7-3-5-13(17(15)21)11-19-9-10-20-12-14-6-4-8-16(24-2)18(14)22;1-2-3;2*2-1-3;;2-1(3)4;;/h2*3-8,11-12,21-22H,9-10H2,1-2H3;1H3;;;;;;/q;;;2*-1;+3;-1;2*+2/p-4/b19-11+,20-12+;19-11-,20-12-;;;;;;;.
What are the key properties of dizinc;acetonitrile;lanthanum(3+);bis(2-methoxy-6-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diisothiocyanate;nitrate?
dizinc;acetonitrile;lanthanum(3+);bis(2-methoxy-6-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diisothiocyanate;nitrate has a molecular weight of 1141.62 g/mol, XLogP of 4.38, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;acetonitrile;lanthanum(3+);bis(2-methoxy-6-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diisothiocyanate;nitrate is sourced from PubChem (CID 139167142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).