zinc;bis(2-(2-carboxyphenyl)benzoate);bis(1,10-phenanthroline);hydrate

C52H36N4O9Zn — CID 139074449

IUPACzinc;bis(2-(2-carboxyphenyl)benzoate);bis(1,10-phenanthroline);hydrate
SMILESO.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C14H10O4.2C12H8N2.H2O.Zn/c2*15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h2*1-8H,(H,15,16)(H,17,18);2*1-8H;1H2;/q;;;;;+2/p-2
InChIKeyQJXYQECXJWAITG-UHFFFAOYSA-L
MW926.27 g/mol
LogP7.57
Rot. Bonds6

About zinc;bis(2-(2-carboxyphenyl)benzoate);bis(1,10-phenanthroline);hydrate

zinc;bis(2-(2-carboxyphenyl)benzoate);bis(1,10-phenanthroline);hydrate (PubChem CID 139074449) has the molecular formula C52H36N4O9Zn and a molecular weight of 926.27 g/mol. Its IUPAC name is zinc;bis(2-(2-carboxyphenyl)benzoate);bis(1,10-phenanthroline);hydrate.

Molecular Properties

Compound Namezinc;bis(2-(2-carboxyphenyl)benzoate);bis(1,10-phenanthroline);hydrate
PubChem CID139074449
Molecular FormulaC52H36N4O9Zn
Molecular Weight926.27 g/mol
Exact Mass924.18
IUPAC Namezinc;bis(2-(2-carboxyphenyl)benzoate);bis(1,10-phenanthroline);hydrate
SMILESO.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C14H10O4.2C12H8N2.H2O.Zn/c2*15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h2*1-8H,(H,15,16)(H,17,18);2*1-8H;1H2;/q;;;;;+2/p-2
InChIKeyQJXYQECXJWAITG-UHFFFAOYSA-L
XLogP7.57
TPSA237.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.27
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Nvp abe171
CID 9799389
bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline)
CID 139149220
Tetraoxidanium;bis(4-[2-(4-carboxylatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine)
CID 168354232
4,4'-(1,10-Phenanthroline-3,8-diyl)dibenzoic acid
CID 91392357
Europium;1,10-phenanthroline;2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone
CID 20606763
4,7-Diphenyl-1,10-phenanthroline;europium;2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone
CID 20606786
4,7-Diphenyl-1,10-phenanthroline;europium;2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone
CID 20606787
3-(2-Fluorocyclohexyl)-18-(4-methyl-2-pyridinyl)-13-propan-2-yl-10,13,17-triazapentacyclo[13.8.0.02,10.04,9.016,21]tricosa-1(15),2,4(9),5,7,16(21),17,19,22-nonaene-7-carboxylic acid
CID 25269887
4-({4-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]-1h-indol-1-yl}methyl)benzoic acid
CID 68979404
Tris(dibenzoylmethane)phenanthroline europium(III)
CID 156619803
Carbanide;4,7-diphenyl-1,10-phenanthroline;europium;bis(1,10-phenanthroline);2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone;tris(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone);2,2,2-trifluoro-1-(1-hydroxynaphthalen-2-yl)ethanone
CID 157396727
Carbanide;4,7-diphenyl-1,10-phenanthroline;europium;1,10-phenanthroline;tris(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone);2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone
CID 158217641

Frequently Asked Questions

What is the IUPAC name of zinc;bis(2-(2-carboxyphenyl)benzoate);bis(1,10-phenanthroline);hydrate?
The IUPAC name of zinc;bis(2-(2-carboxyphenyl)benzoate);bis(1,10-phenanthroline);hydrate (CID 139074449) is zinc;bis(2-(2-carboxyphenyl)benzoate);bis(1,10-phenanthroline);hydrate.
What is the SMILES notation for zinc;bis(2-(2-carboxyphenyl)benzoate);bis(1,10-phenanthroline);hydrate?
The canonical SMILES for zinc;bis(2-(2-carboxyphenyl)benzoate);bis(1,10-phenanthroline);hydrate is O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of zinc;bis(2-(2-carboxyphenyl)benzoate);bis(1,10-phenanthroline);hydrate?
The InChIKey is QJXYQECXJWAITG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H10O4.2C12H8N2.H2O.Zn/c2*15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/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-(2-carboxyphenyl)benzoate);bis(1,10-phenanthroline);hydrate?
zinc;bis(2-(2-carboxyphenyl)benzoate);bis(1,10-phenanthroline);hydrate has a molecular weight of 926.27 g/mol, XLogP of 7.57, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(2-(2-carboxyphenyl)benzoate);bis(1,10-phenanthroline);hydrate is sourced from PubChem (CID 139074449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).