dizinc;2-carboxyphenolate;tris(2-hydroxybenzoate);bis(4-phenyl-2,6-dipyridin-2-ylpyridine)

C70H50N6O12Zn2 — CID 139176318

IUPACdizinc;2-carboxyphenolate;tris(2-hydroxybenzoate);bis(4-phenyl-2,6-dipyridin-2-ylpyridine)
SMILESO=C(O)c1ccccc1[O-].O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.[Zn+2].[Zn+2].c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/2C21H15N3.4C7H6O3.2Zn/c2*1-2-8-16(9-3-1)17-14-20(18-10-4-6-12-22-18)24-21(15-17)19-11-5-7-13-23-19;4*8-6-4-2-1-3-5(6)7(9)10;;/h2*1-15H;4*1-4,8H,(H,9,10);;/q;;;;;;2*+2/p-4
InChIKeyAHHADDYQBKGJMJ-UHFFFAOYSA-J
MW1297.98 g/mol
LogP9.47
Rot. Bonds10

About dizinc;2-carboxyphenolate;tris(2-hydroxybenzoate);bis(4-phenyl-2,6-dipyridin-2-ylpyridine)

dizinc;2-carboxyphenolate;tris(2-hydroxybenzoate);bis(4-phenyl-2,6-dipyridin-2-ylpyridine) (PubChem CID 139176318) has the molecular formula C70H50N6O12Zn2 and a molecular weight of 1297.98 g/mol. Its IUPAC name is dizinc;2-carboxyphenolate;tris(2-hydroxybenzoate);bis(4-phenyl-2,6-dipyridin-2-ylpyridine).

Molecular Properties

Compound Namedizinc;2-carboxyphenolate;tris(2-hydroxybenzoate);bis(4-phenyl-2,6-dipyridin-2-ylpyridine)
PubChem CID139176318
Molecular FormulaC70H50N6O12Zn2
Molecular Weight1297.98 g/mol
Exact Mass1294.21
IUPAC Namedizinc;2-carboxyphenolate;tris(2-hydroxybenzoate);bis(4-phenyl-2,6-dipyridin-2-ylpyridine)
SMILESO=C(O)c1ccccc1[O-].O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.[Zn+2].[Zn+2].c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/2C21H15N3.4C7H6O3.2Zn/c2*1-2-8-16(9-3-1)17-14-20(18-10-4-6-12-22-18)24-21(15-17)19-11-5-7-13-23-19;4*8-6-4-2-1-3-5(6)7(9)10;;/h2*1-15H;4*1-4,8H,(H,9,10);;/q;;;;;;2*+2/p-4
InChIKeyAHHADDYQBKGJMJ-UHFFFAOYSA-J
XLogP9.47
TPSA318.78 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.98
LogP ≤ 59.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

acetonitrile;2-benzoyloxybenzoate;cadmium(2+);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate
CID 139036963
Bis(mu-4,4'-oxydibenzoato)-kappa^3^O,O':O'';kappa^3^O'':O,O'-bis[(4'-phenyl-2,2':6',2''-terpyridine-kappa^3^N,N',N'')cobalt(II)]
CID 139062289
Dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine)
CID 139066999
Di-mu~2~-acetato-1:2kappa^3^O,O':O;2:3kappa^3^O:O,O'-tetrakis(mu~2~-2-hydroxybenzoato)-1:2kappa^4^O:O';2:3kappa^4^O:O'-bis(1,10-phenanthroline)-1kappa^2^N,N';3kappa^2^N,N'-trizinc(II)
CID 139073590
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
Tetrakis(2,2'-bipyridine)di-mu~3~-hydroxido-bis(mu-2-oxidobezoato)tetracopper(II) dinitrate tetrahydrate
CID 139081007
mu-4,4'-Bipyridine-bis[aqua(4-hydroxypyridine-2,6-dicarboxylato)copper(II)]
CID 139083110
Bis(2,6-dipyridin-2-ylpyridine);bis(naphthalene-1,4-dicarboxylate);tetrakis(oxygen(2-));uranium
CID 139139113
Tris(dysprosium(3+));pentakis(2-hydroxybenzoate);bis(2-oxidobenzoate);tris(1,10-phenanthroline)
CID 139157212
Copper;bis(2-hydroxybenzoate);4-phenyl-2,6-dipyridin-2-ylpyridine
CID 139168097
Bis(manganese(2+));bis(2-methoxybenzoate);tetrakis(2-pyridin-2-ylpyridine);diperchlorate
CID 139169987
ZINC;bis(3-hydroxybenzoate);4-phenyl-2,6-dipyridin-2-ylpyridine
CID 139176319

Frequently Asked Questions

What is the IUPAC name of dizinc;2-carboxyphenolate;tris(2-hydroxybenzoate);bis(4-phenyl-2,6-dipyridin-2-ylpyridine)?
The IUPAC name of dizinc;2-carboxyphenolate;tris(2-hydroxybenzoate);bis(4-phenyl-2,6-dipyridin-2-ylpyridine) (CID 139176318) is dizinc;2-carboxyphenolate;tris(2-hydroxybenzoate);bis(4-phenyl-2,6-dipyridin-2-ylpyridine).
What is the SMILES notation for dizinc;2-carboxyphenolate;tris(2-hydroxybenzoate);bis(4-phenyl-2,6-dipyridin-2-ylpyridine)?
The canonical SMILES for dizinc;2-carboxyphenolate;tris(2-hydroxybenzoate);bis(4-phenyl-2,6-dipyridin-2-ylpyridine) is O=C(O)c1ccccc1[O-].O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.[Zn+2].[Zn+2].c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.
What is the InChIKey of dizinc;2-carboxyphenolate;tris(2-hydroxybenzoate);bis(4-phenyl-2,6-dipyridin-2-ylpyridine)?
The InChIKey is AHHADDYQBKGJMJ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C21H15N3.4C7H6O3.2Zn/c2*1-2-8-16(9-3-1)17-14-20(18-10-4-6-12-22-18)24-21(15-17)19-11-5-7-13-23-19;4*8-6-4-2-1-3-5(6)7(9)10;;/h2*1-15H;4*1-4,8H,(H,9,10);;/q;;;;;;2*+2/p-4.
What are the key properties of dizinc;2-carboxyphenolate;tris(2-hydroxybenzoate);bis(4-phenyl-2,6-dipyridin-2-ylpyridine)?
dizinc;2-carboxyphenolate;tris(2-hydroxybenzoate);bis(4-phenyl-2,6-dipyridin-2-ylpyridine) has a molecular weight of 1297.98 g/mol, XLogP of 9.47, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;2-carboxyphenolate;tris(2-hydroxybenzoate);bis(4-phenyl-2,6-dipyridin-2-ylpyridine) is sourced from PubChem (CID 139176318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).