bis(4-aminobenzoate);bis(cadmium(2+));bis(2-pyridin-2-ylpyridine);diacetate

C38H34Cd2N6O8 — CID 139062091

IUPACbis(4-aminobenzoate);bis(cadmium(2+));bis(2-pyridin-2-ylpyridine);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].Nc1ccc(C(=O)[O-])cc1.Nc1ccc(C(=O)[O-])cc1.[Cd+2].[Cd+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.2C7H7NO2.2C2H4O2.2Cd/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*8-6-3-1-5(2-4-6)7(9)10;2*1-2(3)4;;/h2*1-8H;2*1-4H,8H2,(H,9,10);2*1H3,(H,3,4);;/q;;;;;;2*+2/p-4
InChIKeyZCMZZVKONRXZCM-UHFFFAOYSA-J
MW927.55 g/mol
LogP1.06
Rot. Bonds4

About bis(4-aminobenzoate);bis(cadmium(2+));bis(2-pyridin-2-ylpyridine);diacetate

bis(4-aminobenzoate);bis(cadmium(2+));bis(2-pyridin-2-ylpyridine);diacetate (PubChem CID 139062091) has the molecular formula C38H34Cd2N6O8 and a molecular weight of 927.55 g/mol. Its IUPAC name is bis(4-aminobenzoate);bis(cadmium(2+));bis(2-pyridin-2-ylpyridine);diacetate.

Molecular Properties

Compound Namebis(4-aminobenzoate);bis(cadmium(2+));bis(2-pyridin-2-ylpyridine);diacetate
PubChem CID139062091
Molecular FormulaC38H34Cd2N6O8
Molecular Weight927.55 g/mol
Exact Mass930.05
IUPAC Namebis(4-aminobenzoate);bis(cadmium(2+));bis(2-pyridin-2-ylpyridine);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].Nc1ccc(C(=O)[O-])cc1.Nc1ccc(C(=O)[O-])cc1.[Cd+2].[Cd+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.2C7H7NO2.2C2H4O2.2Cd/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*8-6-3-1-5(2-4-6)7(9)10;2*1-2(3)4;;/h2*1-8H;2*1-4H,8H2,(H,9,10);2*1H3,(H,3,4);;/q;;;;;;2*+2/p-4
InChIKeyZCMZZVKONRXZCM-UHFFFAOYSA-J
XLogP1.06
TPSA264.12 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.55
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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
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
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 2-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
CID 171721110
methyl 4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)-N-(4-methoxycarbonylphenyl)anilino]benzoate
CID 102490180
Ru(II)(bda)(pic)2NH3
CID 138455540
Di-mu-acetato-bis[bis(4-aminobenzoato)(2,2'-bipyridyl)manganese(II)]
CID 139059505
Tetra-mu-benzoato-bis[benzoato(2,2-bipyridyl)terbium(III)]
CID 139070079
ZINC;2-pyridin-2-ylpyridine;dibenzoate
CID 139070674
bis(mu-2-fluorobenzoato-kappa^2^O:O')di-mu-oxo-bis[(2,2'-bipyridine-kappa^2^N,N')oxoneptunium(V)]
CID 139071396
Bis(mu-biphenyl-2,2'-dicarboxylato)bis[(2,2'-bipyridine)copper(II)] tetrahydrate
CID 139072456
Tetrakis(mu-anthracene-9-carboxylato)bis[(anthracene-9-carboxylato)(2,2'-bipyridyl)lanthanum(III)]
CID 139074156

Frequently Asked Questions

What is the IUPAC name of bis(4-aminobenzoate);bis(cadmium(2+));bis(2-pyridin-2-ylpyridine);diacetate?
The IUPAC name of bis(4-aminobenzoate);bis(cadmium(2+));bis(2-pyridin-2-ylpyridine);diacetate (CID 139062091) is bis(4-aminobenzoate);bis(cadmium(2+));bis(2-pyridin-2-ylpyridine);diacetate.
What is the SMILES notation for bis(4-aminobenzoate);bis(cadmium(2+));bis(2-pyridin-2-ylpyridine);diacetate?
The canonical SMILES for bis(4-aminobenzoate);bis(cadmium(2+));bis(2-pyridin-2-ylpyridine);diacetate is CC(=O)[O-].CC(=O)[O-].Nc1ccc(C(=O)[O-])cc1.Nc1ccc(C(=O)[O-])cc1.[Cd+2].[Cd+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of bis(4-aminobenzoate);bis(cadmium(2+));bis(2-pyridin-2-ylpyridine);diacetate?
The InChIKey is ZCMZZVKONRXZCM-UHFFFAOYSA-J. The full InChI is InChI=1S/2C10H8N2.2C7H7NO2.2C2H4O2.2Cd/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*8-6-3-1-5(2-4-6)7(9)10;2*1-2(3)4;;/h2*1-8H;2*1-4H,8H2,(H,9,10);2*1H3,(H,3,4);;/q;;;;;;2*+2/p-4.
What are the key properties of bis(4-aminobenzoate);bis(cadmium(2+));bis(2-pyridin-2-ylpyridine);diacetate?
bis(4-aminobenzoate);bis(cadmium(2+));bis(2-pyridin-2-ylpyridine);diacetate has a molecular weight of 927.55 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-aminobenzoate);bis(cadmium(2+));bis(2-pyridin-2-ylpyridine);diacetate is sourced from PubChem (CID 139062091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).