zinc;bis(3-methylbenzoate);3-methylbenzoic acid;bis(2-pyridin-2-ylpyridine);dihydrate

C44H42N4O8Zn — CID 139084629

IUPACzinc;bis(3-methylbenzoate);3-methylbenzoic acid;bis(2-pyridin-2-ylpyridine);dihydrate
SMILESCc1cccc(C(=O)O)c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.O.O.[Zn+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.3C8H8O2.2H2O.Zn/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*1-6-3-2-4-7(5-6)8(9)10;;;/h2*1-8H;3*2-5H,1H3,(H,9,10);2*1H2;/q;;;;;;;+2/p-2
InChIKeySKMHILUIRYQXCL-UHFFFAOYSA-L
MW820.23 g/mol
LogP5.05
Rot. Bonds5

About zinc;bis(3-methylbenzoate);3-methylbenzoic acid;bis(2-pyridin-2-ylpyridine);dihydrate

zinc;bis(3-methylbenzoate);3-methylbenzoic acid;bis(2-pyridin-2-ylpyridine);dihydrate (PubChem CID 139084629) has the molecular formula C44H42N4O8Zn and a molecular weight of 820.23 g/mol. Its IUPAC name is zinc;bis(3-methylbenzoate);3-methylbenzoic acid;bis(2-pyridin-2-ylpyridine);dihydrate.

Molecular Properties

Compound Namezinc;bis(3-methylbenzoate);3-methylbenzoic acid;bis(2-pyridin-2-ylpyridine);dihydrate
PubChem CID139084629
Molecular FormulaC44H42N4O8Zn
Molecular Weight820.23 g/mol
Exact Mass818.23
IUPAC Namezinc;bis(3-methylbenzoate);3-methylbenzoic acid;bis(2-pyridin-2-ylpyridine);dihydrate
SMILESCc1cccc(C(=O)O)c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.O.O.[Zn+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.3C8H8O2.2H2O.Zn/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*1-6-3-2-4-7(5-6)8(9)10;;;/h2*1-8H;3*2-5H,1H3,(H,9,10);2*1H2;/q;;;;;;;+2/p-2
InChIKeySKMHILUIRYQXCL-UHFFFAOYSA-L
XLogP5.05
TPSA232.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.23
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[7,7,10,10-Tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10390876
3,5-Bis((bis(2-pyridylmethyl)amino)methyl)benzoic acid
CID 66690508
Oxidanium;2,6-bis(4-methylphenyl)benzoate;bis(dichloromethane);manganese(2+);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);trifluoromethanesulfonate
CID 168337144
Oxidanium;2,6-bis(4-tert-butylphenyl)benzoate;dichloromethane;manganese(2+);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);trifluoromethanesulfonate
CID 168337145
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
Tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
4-(10,15,20-Tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid
CID 57193118
Di-tetrabutylammonium cis-bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II), 95% (NMR)
CID 71310680
Bis(2,2'-bipyridyl-4,4'-dicarboxylate) ruthenium
CID 129664332
2-(4-Carboxylato-2-pyridinyl)pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
CID 168344486
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-methyl-3-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(1+)
CID 58510481
Bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
CID 60017239

Frequently Asked Questions

What is the IUPAC name of zinc;bis(3-methylbenzoate);3-methylbenzoic acid;bis(2-pyridin-2-ylpyridine);dihydrate?
The IUPAC name of zinc;bis(3-methylbenzoate);3-methylbenzoic acid;bis(2-pyridin-2-ylpyridine);dihydrate (CID 139084629) is zinc;bis(3-methylbenzoate);3-methylbenzoic acid;bis(2-pyridin-2-ylpyridine);dihydrate.
What is the SMILES notation for zinc;bis(3-methylbenzoate);3-methylbenzoic acid;bis(2-pyridin-2-ylpyridine);dihydrate?
The canonical SMILES for zinc;bis(3-methylbenzoate);3-methylbenzoic acid;bis(2-pyridin-2-ylpyridine);dihydrate is Cc1cccc(C(=O)O)c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.O.O.[Zn+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of zinc;bis(3-methylbenzoate);3-methylbenzoic acid;bis(2-pyridin-2-ylpyridine);dihydrate?
The InChIKey is SKMHILUIRYQXCL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H8N2.3C8H8O2.2H2O.Zn/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*1-6-3-2-4-7(5-6)8(9)10;;;/h2*1-8H;3*2-5H,1H3,(H,9,10);2*1H2;/q;;;;;;;+2/p-2.
What are the key properties of zinc;bis(3-methylbenzoate);3-methylbenzoic acid;bis(2-pyridin-2-ylpyridine);dihydrate?
zinc;bis(3-methylbenzoate);3-methylbenzoic acid;bis(2-pyridin-2-ylpyridine);dihydrate has a molecular weight of 820.23 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(3-methylbenzoate);3-methylbenzoic acid;bis(2-pyridin-2-ylpyridine);dihydrate is sourced from PubChem (CID 139084629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).