bis(4-carboxybenzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine);terephthalate

C44H30N4Ni2O12 — CID 139129857

IUPACbis(4-carboxybenzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine);terephthalate
SMILESO=C([O-])c1ccc(C(=O)O)cc1.O=C([O-])c1ccc(C(=O)O)cc1.O=C([O-])c1ccc(C(=O)[O-])cc1.[Ni+2].[Ni+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.3C8H6O4.2Ni/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*9-7(10)5-1-2-6(4-3-5)8(11)12;;/h2*1-8H;3*1-4H,(H,9,10)(H,11,12);;/q;;;;;2*+2/p-4
InChIKeyDDKLAAKPMNGIGY-UHFFFAOYSA-J
MW924.13 g/mol
LogP2.19
Rot. Bonds8

About bis(4-carboxybenzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine);terephthalate

bis(4-carboxybenzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine);terephthalate (PubChem CID 139129857) has the molecular formula C44H30N4Ni2O12 and a molecular weight of 924.13 g/mol. Its IUPAC name is bis(4-carboxybenzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine);terephthalate.

Molecular Properties

Compound Namebis(4-carboxybenzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine);terephthalate
PubChem CID139129857
Molecular FormulaC44H30N4Ni2O12
Molecular Weight924.13 g/mol
Exact Mass922.06
IUPAC Namebis(4-carboxybenzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine);terephthalate
SMILESO=C([O-])c1ccc(C(=O)O)cc1.O=C([O-])c1ccc(C(=O)O)cc1.O=C([O-])c1ccc(C(=O)[O-])cc1.[Ni+2].[Ni+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.3C8H6O4.2Ni/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*9-7(10)5-1-2-6(4-3-5)8(11)12;;/h2*1-8H;3*1-4H,(H,9,10)(H,11,12);;/q;;;;;2*+2/p-4
InChIKeyDDKLAAKPMNGIGY-UHFFFAOYSA-J
XLogP2.19
TPSA286.68 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.13
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

4-([2,2':6',2''-Terpyridin]-4'-yl)benzoic Acid
CID 15903886
3,5-Bis((bis(2-pyridylmethyl)amino)methyl)benzoic acid
CID 66690508
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'-([2,2'-Bipyridine]-4,4'-diyl)dibenzoic acid
CID 1515250
4-[(2,2':6',2''-Terpyridin)-4''-yl]benzoic acid
CID 21197032
4-(10,15,20-Tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid
CID 57193118
4,4'-([4,4'-Bipyridine]-2,6-diyl)dibenzoic acid
CID 91036592
4-([4,2':6',4''-Terpyridin]-4'-yl)benzoic acid
CID 102289736
Bis(2,2'-bipyridyl-4,4'-dicarboxylate) ruthenium
CID 129664332
4,4'-([2,3'-Bipyridine]-4,6-diyl) dibenzoic acid
CID 155920059
2-(4-Carboxylato-2-pyridinyl)pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
CID 168344486
Bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
CID 60017239

Frequently Asked Questions

What is the IUPAC name of bis(4-carboxybenzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine);terephthalate?
The IUPAC name of bis(4-carboxybenzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine);terephthalate (CID 139129857) is bis(4-carboxybenzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine);terephthalate.
What is the SMILES notation for bis(4-carboxybenzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine);terephthalate?
The canonical SMILES for bis(4-carboxybenzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine);terephthalate is O=C([O-])c1ccc(C(=O)O)cc1.O=C([O-])c1ccc(C(=O)O)cc1.O=C([O-])c1ccc(C(=O)[O-])cc1.[Ni+2].[Ni+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of bis(4-carboxybenzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine);terephthalate?
The InChIKey is DDKLAAKPMNGIGY-UHFFFAOYSA-J. The full InChI is InChI=1S/2C10H8N2.3C8H6O4.2Ni/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*9-7(10)5-1-2-6(4-3-5)8(11)12;;/h2*1-8H;3*1-4H,(H,9,10)(H,11,12);;/q;;;;;2*+2/p-4.
What are the key properties of bis(4-carboxybenzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine);terephthalate?
bis(4-carboxybenzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine);terephthalate has a molecular weight of 924.13 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-carboxybenzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine);terephthalate is sourced from PubChem (CID 139129857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).