zinc;4-carboxy-2-(5-carboxy-2-carboxylatophenyl)benzoate;bis(1,10-phenanthroline);dihydrate

C40H28N4O10Zn — CID 139074882

IUPACzinc;4-carboxy-2-(5-carboxy-2-carboxylatophenyl)benzoate;bis(1,10-phenanthroline);dihydrate
SMILESO.O.O=C(O)c1ccc(C(=O)[O-])c(-c2cc(C(=O)O)ccc2C(=O)[O-])c1.[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C16H10O8.2C12H8N2.2H2O.Zn/c17-13(18)7-1-3-9(15(21)22)11(5-7)12-6-8(14(19)20)2-4-10(12)16(23)24;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);2*1-8H;2*1H2;/q;;;;;+2/p-2
InChIKeyGLEOEULWHNZPJM-UHFFFAOYSA-L
MW790.07 g/mol
LogP3.39
Rot. Bonds5

About zinc;4-carboxy-2-(5-carboxy-2-carboxylatophenyl)benzoate;bis(1,10-phenanthroline);dihydrate

zinc;4-carboxy-2-(5-carboxy-2-carboxylatophenyl)benzoate;bis(1,10-phenanthroline);dihydrate (PubChem CID 139074882) has the molecular formula C40H28N4O10Zn and a molecular weight of 790.07 g/mol. Its IUPAC name is zinc;4-carboxy-2-(5-carboxy-2-carboxylatophenyl)benzoate;bis(1,10-phenanthroline);dihydrate.

Molecular Properties

Compound Namezinc;4-carboxy-2-(5-carboxy-2-carboxylatophenyl)benzoate;bis(1,10-phenanthroline);dihydrate
PubChem CID139074882
Molecular FormulaC40H28N4O10Zn
Molecular Weight790.07 g/mol
Exact Mass788.11
IUPAC Namezinc;4-carboxy-2-(5-carboxy-2-carboxylatophenyl)benzoate;bis(1,10-phenanthroline);dihydrate
SMILESO.O.O=C(O)c1ccc(C(=O)[O-])c(-c2cc(C(=O)O)ccc2C(=O)[O-])c1.[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C16H10O8.2C12H8N2.2H2O.Zn/c17-13(18)7-1-3-9(15(21)22)11(5-7)12-6-8(14(19)20)2-4-10(12)16(23)24;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);2*1-8H;2*1H2;/q;;;;;+2/p-2
InChIKeyGLEOEULWHNZPJM-UHFFFAOYSA-L
XLogP3.39
TPSA269.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500790.07
LogP ≤ 53.39
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
4-(7,7,10,10-Tetramethyl-1-pyridin-3-yl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
CID 10322761
4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10368239
3-[[6-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682141
3-[[6-[1-[(4-Phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682150
3-Quinolin-6-yl-5-quinolin-7-yl-benzoic acid
CID 131955107
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
Europium;1,10-phenanthroline;2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone
CID 20606778
4,7-Diphenyl-1,10-phenanthroline;europium;2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone
CID 20606786

Frequently Asked Questions

What is the IUPAC name of zinc;4-carboxy-2-(5-carboxy-2-carboxylatophenyl)benzoate;bis(1,10-phenanthroline);dihydrate?
The IUPAC name of zinc;4-carboxy-2-(5-carboxy-2-carboxylatophenyl)benzoate;bis(1,10-phenanthroline);dihydrate (CID 139074882) is zinc;4-carboxy-2-(5-carboxy-2-carboxylatophenyl)benzoate;bis(1,10-phenanthroline);dihydrate.
What is the SMILES notation for zinc;4-carboxy-2-(5-carboxy-2-carboxylatophenyl)benzoate;bis(1,10-phenanthroline);dihydrate?
The canonical SMILES for zinc;4-carboxy-2-(5-carboxy-2-carboxylatophenyl)benzoate;bis(1,10-phenanthroline);dihydrate is O.O.O=C(O)c1ccc(C(=O)[O-])c(-c2cc(C(=O)O)ccc2C(=O)[O-])c1.[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of zinc;4-carboxy-2-(5-carboxy-2-carboxylatophenyl)benzoate;bis(1,10-phenanthroline);dihydrate?
The InChIKey is GLEOEULWHNZPJM-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H10O8.2C12H8N2.2H2O.Zn/c17-13(18)7-1-3-9(15(21)22)11(5-7)12-6-8(14(19)20)2-4-10(12)16(23)24;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);2*1-8H;2*1H2;/q;;;;;+2/p-2.
What are the key properties of zinc;4-carboxy-2-(5-carboxy-2-carboxylatophenyl)benzoate;bis(1,10-phenanthroline);dihydrate?
zinc;4-carboxy-2-(5-carboxy-2-carboxylatophenyl)benzoate;bis(1,10-phenanthroline);dihydrate has a molecular weight of 790.07 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;4-carboxy-2-(5-carboxy-2-carboxylatophenyl)benzoate;bis(1,10-phenanthroline);dihydrate is sourced from PubChem (CID 139074882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).