zinc;bis(2-(4-carboxyphenoxy)benzoate);bis(4-pyridin-4-ylpyridine);hydrate

C48H36N4O11Zn — CID 139199941

IUPACzinc;bis(2-(4-carboxyphenoxy)benzoate);bis(4-pyridin-4-ylpyridine);hydrate
SMILESO.O=C(O)c1ccc(Oc2ccccc2C(=O)[O-])cc1.O=C(O)c1ccc(Oc2ccccc2C(=O)[O-])cc1.[Zn+2].c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C14H10O5.2C10H8N2.H2O.Zn/c2*15-13(16)9-5-7-10(8-6-9)19-12-4-2-1-3-11(12)14(17)18;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;;/h2*1-8H,(H,15,16)(H,17,18);2*1-8H;1H2;/q;;;;;+2/p-2
InChIKeyPSXURABBGCSENP-UHFFFAOYSA-L
MW910.22 g/mol
LogP6.54
Rot. Bonds10

About zinc;bis(2-(4-carboxyphenoxy)benzoate);bis(4-pyridin-4-ylpyridine);hydrate

zinc;bis(2-(4-carboxyphenoxy)benzoate);bis(4-pyridin-4-ylpyridine);hydrate (PubChem CID 139199941) has the molecular formula C48H36N4O11Zn and a molecular weight of 910.22 g/mol. Its IUPAC name is zinc;bis(2-(4-carboxyphenoxy)benzoate);bis(4-pyridin-4-ylpyridine);hydrate.

Molecular Properties

Compound Namezinc;bis(2-(4-carboxyphenoxy)benzoate);bis(4-pyridin-4-ylpyridine);hydrate
PubChem CID139199941
Molecular FormulaC48H36N4O11Zn
Molecular Weight910.22 g/mol
Exact Mass908.17
IUPAC Namezinc;bis(2-(4-carboxyphenoxy)benzoate);bis(4-pyridin-4-ylpyridine);hydrate
SMILESO.O=C(O)c1ccc(Oc2ccccc2C(=O)[O-])cc1.O=C(O)c1ccc(Oc2ccccc2C(=O)[O-])cc1.[Zn+2].c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C14H10O5.2C10H8N2.H2O.Zn/c2*15-13(16)9-5-7-10(8-6-9)19-12-4-2-1-3-11(12)14(17)18;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;;/h2*1-8H,(H,15,16)(H,17,18);2*1-8H;1H2;/q;;;;;+2/p-2
InChIKeyPSXURABBGCSENP-UHFFFAOYSA-L
XLogP6.54
TPSA256.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.22
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenoxyphenoxy)benzoate
CID 6946814
2-(4-tert-butylphenoxy)benzoate
CID 22015143
benzoic acid;2-phenoxybenzoic acid
CID 160712085
4-(4-fluorophenoxy)benzoic acid;pyridine
CID 139933963
zinc;bis(4-(4-carboxyphenyl)benzoate);bis(N-pyridin-4-ylpyridin-4-amine)
CID 139194516
2-(4-nitrophenoxy)benzoic acid
CID 139059188
4-phenoxybenzoic acid;hydrochloride
CID 70385625
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4-pyridin-3-yloxybenzoic acid
CID 22261667
2-phenoxy-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 9111057
4-quinolin-8-yloxybenzoic acid
CID 28825287
(2-phenoxyphenyl)-phenylmethanone
CID 10802273

Frequently Asked Questions

What is the IUPAC name of zinc;bis(2-(4-carboxyphenoxy)benzoate);bis(4-pyridin-4-ylpyridine);hydrate?
The IUPAC name of zinc;bis(2-(4-carboxyphenoxy)benzoate);bis(4-pyridin-4-ylpyridine);hydrate (CID 139199941) is zinc;bis(2-(4-carboxyphenoxy)benzoate);bis(4-pyridin-4-ylpyridine);hydrate.
What is the SMILES notation for zinc;bis(2-(4-carboxyphenoxy)benzoate);bis(4-pyridin-4-ylpyridine);hydrate?
The canonical SMILES for zinc;bis(2-(4-carboxyphenoxy)benzoate);bis(4-pyridin-4-ylpyridine);hydrate is O.O=C(O)c1ccc(Oc2ccccc2C(=O)[O-])cc1.O=C(O)c1ccc(Oc2ccccc2C(=O)[O-])cc1.[Zn+2].c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of zinc;bis(2-(4-carboxyphenoxy)benzoate);bis(4-pyridin-4-ylpyridine);hydrate?
The InChIKey is PSXURABBGCSENP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H10O5.2C10H8N2.H2O.Zn/c2*15-13(16)9-5-7-10(8-6-9)19-12-4-2-1-3-11(12)14(17)18;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;;/h2*1-8H,(H,15,16)(H,17,18);2*1-8H;1H2;/q;;;;;+2/p-2.
What are the key properties of zinc;bis(2-(4-carboxyphenoxy)benzoate);bis(4-pyridin-4-ylpyridine);hydrate?
zinc;bis(2-(4-carboxyphenoxy)benzoate);bis(4-pyridin-4-ylpyridine);hydrate has a molecular weight of 910.22 g/mol, XLogP of 6.54, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(2-(4-carboxyphenoxy)benzoate);bis(4-pyridin-4-ylpyridine);hydrate is sourced from PubChem (CID 139199941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).