zinc;bis(3-hydroxybenzoate);4-phenyl-2,6-dipyridin-2-ylpyridine

C35H25N3O6Zn — CID 139176319

IUPACzinc;bis(3-hydroxybenzoate);4-phenyl-2,6-dipyridin-2-ylpyridine
SMILESO=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.[Zn+2].c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/C21H15N3.2C7H6O3.Zn/c1-2-8-16(9-3-1)17-14-20(18-10-4-6-12-22-18)24-21(15-17)19-11-5-7-13-23-19;2*8-6-3-1-2-5(4-6)7(9)10;/h1-15H;2*1-4,8H,(H,9,10);/q;;;+2/p-2
InChIKeyACJNZFLVJMANET-UHFFFAOYSA-L
MW648.99 g/mol
LogP4.38
Rot. Bonds5

About zinc;bis(3-hydroxybenzoate);4-phenyl-2,6-dipyridin-2-ylpyridine

zinc;bis(3-hydroxybenzoate);4-phenyl-2,6-dipyridin-2-ylpyridine (PubChem CID 139176319) has the molecular formula C35H25N3O6Zn and a molecular weight of 648.99 g/mol. Its IUPAC name is zinc;bis(3-hydroxybenzoate);4-phenyl-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Namezinc;bis(3-hydroxybenzoate);4-phenyl-2,6-dipyridin-2-ylpyridine
PubChem CID139176319
Molecular FormulaC35H25N3O6Zn
Molecular Weight648.99 g/mol
Exact Mass647.10
IUPAC Namezinc;bis(3-hydroxybenzoate);4-phenyl-2,6-dipyridin-2-ylpyridine
SMILESO=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.[Zn+2].c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/C21H15N3.2C7H6O3.Zn/c1-2-8-16(9-3-1)17-14-20(18-10-4-6-12-22-18)24-21(15-17)19-11-5-7-13-23-19;2*8-6-3-1-2-5(4-6)7(9)10;/h1-15H;2*1-4,8H,(H,9,10);/q;;;+2/p-2
InChIKeyACJNZFLVJMANET-UHFFFAOYSA-L
XLogP4.38
TPSA159.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.99
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-benzoylphenolate);cobalt(2+);(2-hydroxyphenyl)-phenylmethanone;2-pyridin-2-ylpyridine
CID 139040813
(2,2'-Bipyridyl-kappa^2^N,N')bis(salicylato-kappa^2^O,O')zinc(II)
CID 139059392
Dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine)
CID 139066999
Bis(2,2'-bipyridine-kappa^2^N,N')bis(4-hydroxybenzoato-kappaO)manganese(II)
CID 139069373
Bis(mu-biphenyl-2,2'-dicarboxylato)bis[(2,2'-bipyridine)copper(II)] tetrahydrate
CID 139072456
Bis(mu-2'-carboxylatobiphenyl-2-carboxylic acid-kappa^2^O^2^:O^2'^)bis[(2,2'-bipyridine-kappa^2^N,N')(2'-carboxylatobiphenyl-2-carboxylic acid-kappaO^2'^)zinc(II)]
CID 139077931
Bis(2,2'-bipyridyl-kappa^2^N,N')bis(2-hydroxybenzoato)-kappaO^1^;kappa^2^O^1^,O^1'^-cadmium(II) methanol solvate
CID 139078259
(2,2'-Bipyridine-kappa^2^N,N')bis(3-methoxybenzoato-kappa^2^O^1^,O^1'^)copper(II) monohydrate
CID 139080745
Bis(2,2'-bipyridine-kappa^2^N,N')bis[3-(3-hydroxyphenyl)propenoato-kappa^2^O^1^,O^1'^]cadmium
CID 139082679
Bis(2,2'-bipyridine-kappa^2^N,N')(3-methylbenzoato-kappa^2^O,O')zinc 3-methylbenzoate-3-methylbenzoic acid-water (1/1/2)
CID 139084629
Bis(4-carboxybenzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine);terephthalate
CID 139129857
1:2 Co-crystal of 3HBA + 4PP
CID 139144824

Frequently Asked Questions

What is the IUPAC name of zinc;bis(3-hydroxybenzoate);4-phenyl-2,6-dipyridin-2-ylpyridine?
The IUPAC name of zinc;bis(3-hydroxybenzoate);4-phenyl-2,6-dipyridin-2-ylpyridine (CID 139176319) is zinc;bis(3-hydroxybenzoate);4-phenyl-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for zinc;bis(3-hydroxybenzoate);4-phenyl-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for zinc;bis(3-hydroxybenzoate);4-phenyl-2,6-dipyridin-2-ylpyridine is O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.[Zn+2].c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.
What is the InChIKey of zinc;bis(3-hydroxybenzoate);4-phenyl-2,6-dipyridin-2-ylpyridine?
The InChIKey is ACJNZFLVJMANET-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H15N3.2C7H6O3.Zn/c1-2-8-16(9-3-1)17-14-20(18-10-4-6-12-22-18)24-21(15-17)19-11-5-7-13-23-19;2*8-6-3-1-2-5(4-6)7(9)10;/h1-15H;2*1-4,8H,(H,9,10);/q;;;+2/p-2.
What are the key properties of zinc;bis(3-hydroxybenzoate);4-phenyl-2,6-dipyridin-2-ylpyridine?
zinc;bis(3-hydroxybenzoate);4-phenyl-2,6-dipyridin-2-ylpyridine has a molecular weight of 648.99 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(3-hydroxybenzoate);4-phenyl-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 139176319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).