bis(5-carboxy-2-[6-(4-carboxy-2-carboxylatophenyl)-2-pyridinyl]benzoate);bis(nickel(2+));bis(4-pyridin-4-ylpyridine);dihydrate

C62H42N6Ni2O18 — CID 139186232

IUPACbis(5-carboxy-2-[6-(4-carboxy-2-carboxylatophenyl)-2-pyridinyl]benzoate);bis(nickel(2+));bis(4-pyridin-4-ylpyridine);dihydrate
SMILESO.O.O=C(O)c1ccc(-c2cccc(-c3ccc(C(=O)O)cc3C(=O)[O-])n2)c(C(=O)[O-])c1.O=C(O)c1ccc(-c2cccc(-c3ccc(C(=O)O)cc3C(=O)[O-])n2)c(C(=O)[O-])c1.[Ni+2].[Ni+2].c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C21H13NO8.2C10H8N2.2Ni.2H2O/c2*23-18(24)10-4-6-12(14(8-10)20(27)28)16-2-1-3-17(22-16)13-7-5-11(19(25)26)9-15(13)21(29)30;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;;;;/h2*1-9H,(H,23,24)(H,25,26)(H,27,28)(H,29,30);2*1-8H;;;2*1H2/q;;;;2*+2;;/p-4
InChIKeyANYQZSGEUMCIRR-UHFFFAOYSA-J
MW1276.43 g/mol
LogP3.71
Rot. Bonds14

About bis(5-carboxy-2-[6-(4-carboxy-2-carboxylatophenyl)-2-pyridinyl]benzoate);bis(nickel(2+));bis(4-pyridin-4-ylpyridine);dihydrate

bis(5-carboxy-2-[6-(4-carboxy-2-carboxylatophenyl)-2-pyridinyl]benzoate);bis(nickel(2+));bis(4-pyridin-4-ylpyridine);dihydrate (PubChem CID 139186232) has the molecular formula C62H42N6Ni2O18 and a molecular weight of 1276.43 g/mol. Its IUPAC name is bis(5-carboxy-2-[6-(4-carboxy-2-carboxylatophenyl)-2-pyridinyl]benzoate);bis(nickel(2+));bis(4-pyridin-4-ylpyridine);dihydrate.

Molecular Properties

Compound Namebis(5-carboxy-2-[6-(4-carboxy-2-carboxylatophenyl)-2-pyridinyl]benzoate);bis(nickel(2+));bis(4-pyridin-4-ylpyridine);dihydrate
PubChem CID139186232
Molecular FormulaC62H42N6Ni2O18
Molecular Weight1276.43 g/mol
Exact Mass1274.13
IUPAC Namebis(5-carboxy-2-[6-(4-carboxy-2-carboxylatophenyl)-2-pyridinyl]benzoate);bis(nickel(2+));bis(4-pyridin-4-ylpyridine);dihydrate
SMILESO.O.O=C(O)c1ccc(-c2cccc(-c3ccc(C(=O)O)cc3C(=O)[O-])n2)c(C(=O)[O-])c1.O=C(O)c1ccc(-c2cccc(-c3ccc(C(=O)O)cc3C(=O)[O-])n2)c(C(=O)[O-])c1.[Ni+2].[Ni+2].c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C21H13NO8.2C10H8N2.2Ni.2H2O/c2*23-18(24)10-4-6-12(14(8-10)20(27)28)16-2-1-3-17(22-16)13-7-5-11(19(25)26)9-15(13)21(29)30;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;;;;/h2*1-9H,(H,23,24)(H,25,26)(H,27,28)(H,29,30);2*1-8H;;;2*1H2/q;;;;2*+2;;/p-4
InChIKeyANYQZSGEUMCIRR-UHFFFAOYSA-J
XLogP3.71
TPSA450.06 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001276.43
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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Related Compounds

3,5-Bis((bis(2-pyridylmethyl)amino)methyl)benzoic acid
CID 66690508
4,4'-([4,4'-Bipyridine]-2,6-diyl)dibenzoic acid
CID 91036592
4-([4,2':6',4''-Terpyridin]-4'-yl)benzoic acid
CID 102289736
3-[10-[2-Carboxy-4-(3,5-difluoro-2-pyridin-2-ylphenyl)-3-pyridinyl]anthracen-9-yl]-4-(3,5-difluoro-2-pyridin-2-ylphenyl)pyridine-2-carboxylic acid
CID 152344321
Benzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate
CID 15377128
Benzene-1,2,4,5-tetracarboxylic acid;bis(1,7-phenanthroline)
CID 85851541
2,6-Diphenylterephthalic acid;4-pyridin-4-ylpyridine
CID 86226986
3,5-Bis(2,2'-bipyridin-4-ylethynyl)benzoic acid
CID 102584347
Ruthenium(II)-tris(2,2'-bipyridyl-4,4'-dicarboxylate)
CID 129713188
3,5-Bis(2,5-bis(2-pyridyl)-pyridin-4-ylethynyl)benzoic acid
CID 129734336
Copper-pyridine-benzoate
CID 129818096
Octakis(anthracene-9-carboxylate);tetrakis(nickel(2+));tetrakis(pyridine)
CID 139044756

Frequently Asked Questions

What is the IUPAC name of bis(5-carboxy-2-[6-(4-carboxy-2-carboxylatophenyl)-2-pyridinyl]benzoate);bis(nickel(2+));bis(4-pyridin-4-ylpyridine);dihydrate?
The IUPAC name of bis(5-carboxy-2-[6-(4-carboxy-2-carboxylatophenyl)-2-pyridinyl]benzoate);bis(nickel(2+));bis(4-pyridin-4-ylpyridine);dihydrate (CID 139186232) is bis(5-carboxy-2-[6-(4-carboxy-2-carboxylatophenyl)-2-pyridinyl]benzoate);bis(nickel(2+));bis(4-pyridin-4-ylpyridine);dihydrate.
What is the SMILES notation for bis(5-carboxy-2-[6-(4-carboxy-2-carboxylatophenyl)-2-pyridinyl]benzoate);bis(nickel(2+));bis(4-pyridin-4-ylpyridine);dihydrate?
The canonical SMILES for bis(5-carboxy-2-[6-(4-carboxy-2-carboxylatophenyl)-2-pyridinyl]benzoate);bis(nickel(2+));bis(4-pyridin-4-ylpyridine);dihydrate is O.O.O=C(O)c1ccc(-c2cccc(-c3ccc(C(=O)O)cc3C(=O)[O-])n2)c(C(=O)[O-])c1.O=C(O)c1ccc(-c2cccc(-c3ccc(C(=O)O)cc3C(=O)[O-])n2)c(C(=O)[O-])c1.[Ni+2].[Ni+2].c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(5-carboxy-2-[6-(4-carboxy-2-carboxylatophenyl)-2-pyridinyl]benzoate);bis(nickel(2+));bis(4-pyridin-4-ylpyridine);dihydrate?
The InChIKey is ANYQZSGEUMCIRR-UHFFFAOYSA-J. The full InChI is InChI=1S/2C21H13NO8.2C10H8N2.2Ni.2H2O/c2*23-18(24)10-4-6-12(14(8-10)20(27)28)16-2-1-3-17(22-16)13-7-5-11(19(25)26)9-15(13)21(29)30;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;;;;/h2*1-9H,(H,23,24)(H,25,26)(H,27,28)(H,29,30);2*1-8H;;;2*1H2/q;;;;2*+2;;/p-4.
What are the key properties of bis(5-carboxy-2-[6-(4-carboxy-2-carboxylatophenyl)-2-pyridinyl]benzoate);bis(nickel(2+));bis(4-pyridin-4-ylpyridine);dihydrate?
bis(5-carboxy-2-[6-(4-carboxy-2-carboxylatophenyl)-2-pyridinyl]benzoate);bis(nickel(2+));bis(4-pyridin-4-ylpyridine);dihydrate has a molecular weight of 1276.43 g/mol, XLogP of 3.71, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-carboxy-2-[6-(4-carboxy-2-carboxylatophenyl)-2-pyridinyl]benzoate);bis(nickel(2+));bis(4-pyridin-4-ylpyridine);dihydrate is sourced from PubChem (CID 139186232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).