zinc;bis(4-(4-carboxyphenyl)benzoate);bis(N-pyridin-4-ylpyridin-4-amine)

C48H36N6O8Zn — CID 139194516

IUPACzinc;bis(4-(4-carboxyphenyl)benzoate);bis(N-pyridin-4-ylpyridin-4-amine)
SMILESO=C([O-])c1ccc(-c2ccc(C(=O)O)cc2)cc1.O=C([O-])c1ccc(-c2ccc(C(=O)O)cc2)cc1.[Zn+2].c1cc(Nc2ccncc2)ccn1.c1cc(Nc2ccncc2)ccn1
InChIInChI=1S/2C14H10O4.2C10H9N3.Zn/c2*15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;2*1-5-11-6-2-9(1)13-10-3-7-12-8-4-10;/h2*1-8H,(H,15,16)(H,17,18);2*1-8H,(H,11,12,13);/q;;;;+2/p-2
InChIKeyQKMXTNSLUCCKIN-UHFFFAOYSA-L
MW890.24 g/mol
LogP7.27
Rot. Bonds10

About zinc;bis(4-(4-carboxyphenyl)benzoate);bis(N-pyridin-4-ylpyridin-4-amine)

zinc;bis(4-(4-carboxyphenyl)benzoate);bis(N-pyridin-4-ylpyridin-4-amine) (PubChem CID 139194516) has the molecular formula C48H36N6O8Zn and a molecular weight of 890.24 g/mol. Its IUPAC name is zinc;bis(4-(4-carboxyphenyl)benzoate);bis(N-pyridin-4-ylpyridin-4-amine).

Molecular Properties

Compound Namezinc;bis(4-(4-carboxyphenyl)benzoate);bis(N-pyridin-4-ylpyridin-4-amine)
PubChem CID139194516
Molecular FormulaC48H36N6O8Zn
Molecular Weight890.24 g/mol
Exact Mass888.19
IUPAC Namezinc;bis(4-(4-carboxyphenyl)benzoate);bis(N-pyridin-4-ylpyridin-4-amine)
SMILESO=C([O-])c1ccc(-c2ccc(C(=O)O)cc2)cc1.O=C([O-])c1ccc(-c2ccc(C(=O)O)cc2)cc1.[Zn+2].c1cc(Nc2ccncc2)ccn1.c1cc(Nc2ccncc2)ccn1
InChIInChI=1S/2C14H10O4.2C10H9N3.Zn/c2*15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;2*1-5-11-6-2-9(1)13-10-3-7-12-8-4-10;/h2*1-8H,(H,15,16)(H,17,18);2*1-8H,(H,11,12,13);/q;;;;+2/p-2
InChIKeyQKMXTNSLUCCKIN-UHFFFAOYSA-L
XLogP7.27
TPSA230.48 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.24
LogP ≤ 57.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc;bis(4-(4-carboxyphenyl)benzoate);bis(N-pyridin-4-ylpyridin-4-amine)?
The IUPAC name of zinc;bis(4-(4-carboxyphenyl)benzoate);bis(N-pyridin-4-ylpyridin-4-amine) (CID 139194516) is zinc;bis(4-(4-carboxyphenyl)benzoate);bis(N-pyridin-4-ylpyridin-4-amine).
What is the SMILES notation for zinc;bis(4-(4-carboxyphenyl)benzoate);bis(N-pyridin-4-ylpyridin-4-amine)?
The canonical SMILES for zinc;bis(4-(4-carboxyphenyl)benzoate);bis(N-pyridin-4-ylpyridin-4-amine) is O=C([O-])c1ccc(-c2ccc(C(=O)O)cc2)cc1.O=C([O-])c1ccc(-c2ccc(C(=O)O)cc2)cc1.[Zn+2].c1cc(Nc2ccncc2)ccn1.c1cc(Nc2ccncc2)ccn1.
What is the InChIKey of zinc;bis(4-(4-carboxyphenyl)benzoate);bis(N-pyridin-4-ylpyridin-4-amine)?
The InChIKey is QKMXTNSLUCCKIN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H10O4.2C10H9N3.Zn/c2*15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;2*1-5-11-6-2-9(1)13-10-3-7-12-8-4-10;/h2*1-8H,(H,15,16)(H,17,18);2*1-8H,(H,11,12,13);/q;;;;+2/p-2.
What are the key properties of zinc;bis(4-(4-carboxyphenyl)benzoate);bis(N-pyridin-4-ylpyridin-4-amine)?
zinc;bis(4-(4-carboxyphenyl)benzoate);bis(N-pyridin-4-ylpyridin-4-amine) has a molecular weight of 890.24 g/mol, XLogP of 7.27, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(4-(4-carboxyphenyl)benzoate);bis(N-pyridin-4-ylpyridin-4-amine) is sourced from PubChem (CID 139194516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).