zinc;2-[[(Z)-1,2-dicyano-2-[(4-hydroxy-2-oxidophenyl)methylideneamino]ethenyl]iminomethyl]-5-hydroxyphenolate;methanol;4-pyridin-4-ylpyridine

C30H26N6O6Zn — CID 139205618

IUPACzinc;2-[[(Z)-1,2-dicyano-2-[(4-hydroxy-2-oxidophenyl)methylideneamino]ethenyl]iminomethyl]-5-hydroxyphenolate;methanol;4-pyridin-4-ylpyridine
SMILESCO.CO.N#CC(/N=C/c1ccc(O)cc1[O-])=C(C#N)/N=C/c1ccc(O)cc1[O-].[Zn+2].c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C18H12N4O4.C10H8N2.2CH4O.Zn/c19-7-15(21-9-11-1-3-13(23)5-17(11)25)16(8-20)22-10-12-2-4-14(24)6-18(12)26;1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-2;/h1-6,9-10,23-26H;1-8H;2*2H,1H3;/q;;;;+2/p-2/b16-15-,21-9+,22-10+;;;;
InChIKeyBSVRDOJPHXTMEO-LKYYIBJBSA-L
MW631.96 g/mol
LogP2.40
Rot. Bonds5

About zinc;2-[[(Z)-1,2-dicyano-2-[(4-hydroxy-2-oxidophenyl)methylideneamino]ethenyl]iminomethyl]-5-hydroxyphenolate;methanol;4-pyridin-4-ylpyridine

zinc;2-[[(Z)-1,2-dicyano-2-[(4-hydroxy-2-oxidophenyl)methylideneamino]ethenyl]iminomethyl]-5-hydroxyphenolate;methanol;4-pyridin-4-ylpyridine (PubChem CID 139205618) has the molecular formula C30H26N6O6Zn and a molecular weight of 631.96 g/mol. Its IUPAC name is zinc;2-[[(Z)-1,2-dicyano-2-[(4-hydroxy-2-oxidophenyl)methylideneamino]ethenyl]iminomethyl]-5-hydroxyphenolate;methanol;4-pyridin-4-ylpyridine.

Molecular Properties

Compound Namezinc;2-[[(Z)-1,2-dicyano-2-[(4-hydroxy-2-oxidophenyl)methylideneamino]ethenyl]iminomethyl]-5-hydroxyphenolate;methanol;4-pyridin-4-ylpyridine
PubChem CID139205618
Molecular FormulaC30H26N6O6Zn
Molecular Weight631.96 g/mol
Exact Mass630.12
IUPAC Namezinc;2-[[(Z)-1,2-dicyano-2-[(4-hydroxy-2-oxidophenyl)methylideneamino]ethenyl]iminomethyl]-5-hydroxyphenolate;methanol;4-pyridin-4-ylpyridine
SMILESCO.CO.N#CC(/N=C/c1ccc(O)cc1[O-])=C(C#N)/N=C/c1ccc(O)cc1[O-].[Zn+2].c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C18H12N4O4.C10H8N2.2CH4O.Zn/c19-7-15(21-9-11-1-3-13(23)5-17(11)25)16(8-20)22-10-12-2-4-14(24)6-18(12)26;1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-2;/h1-6,9-10,23-26H;1-8H;2*2H,1H3;/q;;;;+2/p-2/b16-15-,21-9+,22-10+;;;;
InChIKeyBSVRDOJPHXTMEO-LKYYIBJBSA-L
XLogP2.40
TPSA225.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.96
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-Dihydroxybenzylidene)anabaseine
CID 135461178
4-[(E)-(5-pyridin-3-yl-2,3-dihydropyrrol-4-ylidene)methyl]benzene-1,3-diol
CID 136244998
copper bis((NE,1Z)-2-hydroxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate)
CID 135439973
[(E)-C-(2-hydroxyphenyl)-N-[(E)-2-pyridylmethyleneamino]carbonimidoyl]oxy-[(Z)-C-(2-hydroxyphenyl)-N-[(E)-2-pyridylmethyleneamino]carbonimidoyl]oxy-nickel
CID 135484770
[(Z)-C-(2-hydroxyphenyl)-N-[(E)-2-pyridylmethyleneamino]carbonimidoyl]oxy-[(E)-C-(2-hydroxyphenyl)-N-[(E)-2-pyridylmethyleneamino]carbonimidoyl]oxy-copper
CID 135484771
4-(4-Hydroxyphenyl)phenol;bis(pyridine-4-carbonitrile)
CID 86241417
4-Phenyl-6-(phenyl-2,6-diol)-2,2'-bipyridine
CID 136711024
4-(4-Hydroxyphenyl)phenol;bis(pyridine-3-carbonitrile)
CID 139038969
Bis(4-hydroxybenzonitrile);4-pyridin-4-ylpyridine
CID 139038973
bis(4-hydroxybenzonitrile);4-[(E)-2-pyridin-4-ylethenyl]pyridine
CID 139038975
Benzene-1,3,5-triol;tris(pyridine-4-carbonitrile)
CID 139038976
Benzene-1,3-diol;bis(pyridine-4-carbonitrile)
CID 139038977

Frequently Asked Questions

What is the IUPAC name of zinc;2-[[(Z)-1,2-dicyano-2-[(4-hydroxy-2-oxidophenyl)methylideneamino]ethenyl]iminomethyl]-5-hydroxyphenolate;methanol;4-pyridin-4-ylpyridine?
The IUPAC name of zinc;2-[[(Z)-1,2-dicyano-2-[(4-hydroxy-2-oxidophenyl)methylideneamino]ethenyl]iminomethyl]-5-hydroxyphenolate;methanol;4-pyridin-4-ylpyridine (CID 139205618) is zinc;2-[[(Z)-1,2-dicyano-2-[(4-hydroxy-2-oxidophenyl)methylideneamino]ethenyl]iminomethyl]-5-hydroxyphenolate;methanol;4-pyridin-4-ylpyridine.
What is the SMILES notation for zinc;2-[[(Z)-1,2-dicyano-2-[(4-hydroxy-2-oxidophenyl)methylideneamino]ethenyl]iminomethyl]-5-hydroxyphenolate;methanol;4-pyridin-4-ylpyridine?
The canonical SMILES for zinc;2-[[(Z)-1,2-dicyano-2-[(4-hydroxy-2-oxidophenyl)methylideneamino]ethenyl]iminomethyl]-5-hydroxyphenolate;methanol;4-pyridin-4-ylpyridine is CO.CO.N#CC(/N=C/c1ccc(O)cc1[O-])=C(C#N)/N=C/c1ccc(O)cc1[O-].[Zn+2].c1cc(-c2ccncc2)ccn1.
What is the InChIKey of zinc;2-[[(Z)-1,2-dicyano-2-[(4-hydroxy-2-oxidophenyl)methylideneamino]ethenyl]iminomethyl]-5-hydroxyphenolate;methanol;4-pyridin-4-ylpyridine?
The InChIKey is BSVRDOJPHXTMEO-LKYYIBJBSA-L. The full InChI is InChI=1S/C18H12N4O4.C10H8N2.2CH4O.Zn/c19-7-15(21-9-11-1-3-13(23)5-17(11)25)16(8-20)22-10-12-2-4-14(24)6-18(12)26;1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-2;/h1-6,9-10,23-26H;1-8H;2*2H,1H3;/q;;;;+2/p-2/b16-15-,21-9+,22-10+;;;;.
What are the key properties of zinc;2-[[(Z)-1,2-dicyano-2-[(4-hydroxy-2-oxidophenyl)methylideneamino]ethenyl]iminomethyl]-5-hydroxyphenolate;methanol;4-pyridin-4-ylpyridine?
zinc;2-[[(Z)-1,2-dicyano-2-[(4-hydroxy-2-oxidophenyl)methylideneamino]ethenyl]iminomethyl]-5-hydroxyphenolate;methanol;4-pyridin-4-ylpyridine has a molecular weight of 631.96 g/mol, XLogP of 2.40, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2-[[(Z)-1,2-dicyano-2-[(4-hydroxy-2-oxidophenyl)methylideneamino]ethenyl]iminomethyl]-5-hydroxyphenolate;methanol;4-pyridin-4-ylpyridine is sourced from PubChem (CID 139205618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).