bis(cadmium(2+));bis(5-carboxypyridine-2-carboxylate);tris(piperazine-1,4-diium);tetrakis(pyridine-2,5-dicarboxylate);hexahydrate

C54H68Cd2N12O30 — CID 139073794

IUPACbis(cadmium(2+));bis(5-carboxypyridine-2-carboxylate);tris(piperazine-1,4-diium);tetrakis(pyridine-2,5-dicarboxylate);hexahydrate
SMILESC1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.O.O.O.O.O.O.O=C(O)c1ccc(C(=O)[O-])nc1.O=C(O)c1ccc(C(=O)[O-])nc1.O=C([O-])c1ccc(C(=O)[O-])nc1.O=C([O-])c1ccc(C(=O)[O-])nc1.O=C([O-])c1ccc(C(=O)[O-])nc1.O=C([O-])c1ccc(C(=O)[O-])nc1.[Cd+2].[Cd+2]
InChIInChI=1S/6C7H5NO4.3C4H10N2.2Cd.6H2O/c6*9-6(10)4-1-2-5(7(11)12)8-3-4;3*1-2-6-4-3-5-1;;;;;;;;/h6*1-3H,(H,9,10)(H,11,12);3*5-6H,1-4H2;;;6*1H2/q;;;;;;;;;2*+2;;;;;;/p-4
InChIKeySCMQIUQZZJLFRH-UHFFFAOYSA-J
MW1590.02 g/mol
LogP-24.05
Rot. Bonds12

About bis(cadmium(2+));bis(5-carboxypyridine-2-carboxylate);tris(piperazine-1,4-diium);tetrakis(pyridine-2,5-dicarboxylate);hexahydrate

bis(cadmium(2+));bis(5-carboxypyridine-2-carboxylate);tris(piperazine-1,4-diium);tetrakis(pyridine-2,5-dicarboxylate);hexahydrate (PubChem CID 139073794) has the molecular formula C54H68Cd2N12O30 and a molecular weight of 1590.02 g/mol. Its IUPAC name is bis(cadmium(2+));bis(5-carboxypyridine-2-carboxylate);tris(piperazine-1,4-diium);tetrakis(pyridine-2,5-dicarboxylate);hexahydrate.

Molecular Properties

Compound Namebis(cadmium(2+));bis(5-carboxypyridine-2-carboxylate);tris(piperazine-1,4-diium);tetrakis(pyridine-2,5-dicarboxylate);hexahydrate
PubChem CID139073794
Molecular FormulaC54H68Cd2N12O30
Molecular Weight1590.02 g/mol
Exact Mass1592.22
IUPAC Namebis(cadmium(2+));bis(5-carboxypyridine-2-carboxylate);tris(piperazine-1,4-diium);tetrakis(pyridine-2,5-dicarboxylate);hexahydrate
SMILESC1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.O.O.O.O.O.O.O=C(O)c1ccc(C(=O)[O-])nc1.O=C(O)c1ccc(C(=O)[O-])nc1.O=C([O-])c1ccc(C(=O)[O-])nc1.O=C([O-])c1ccc(C(=O)[O-])nc1.O=C([O-])c1ccc(C(=O)[O-])nc1.O=C([O-])c1ccc(C(=O)[O-])nc1.[Cd+2].[Cd+2]
InChIInChI=1S/6C7H5NO4.3C4H10N2.2Cd.6H2O/c6*9-6(10)4-1-2-5(7(11)12)8-3-4;3*1-2-6-4-3-5-1;;;;;;;;/h6*1-3H,(H,9,10)(H,11,12);3*5-6H,1-4H2;;;6*1H2/q;;;;;;;;;2*+2;;;;;;/p-4
InChIKeySCMQIUQZZJLFRH-UHFFFAOYSA-J
XLogP-24.05
TPSA841.90 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds12
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001590.02
LogP ≤ 5-24.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

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Related Compounds

2-(2,4-difluorobenzene-6-id-1-yl)-4-fluoropyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-[2,4-difluoro-3-[3-methyl-5-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-5-methylpyridine;2-(1,2-dihydropyrrol-2-id-3-yl)pyridine;2-(1,3-dihydropyrrol-3-id-4-yl)pyridine;4-fluoro-2-(4H-pyridin-4-id-3-yl)pyridine;decakis(iridium);2-methyl-6-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-yl-3H-pyridin-3-ide;4-pyridin-2-yl-3H-pyridin-3-ide;2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine
CID 157749869
[(Z)-3-[(2,4-difluorobenzene-6-id-1-yl)amino]prop-2-enylidene]azanide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;tetrakis(iridium);iridium(3+);bis(pyridine-2-carboxylic acid);[C-pyridin-2-yl-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide
CID 158026074
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid)
CID 161077646
Nickel(2+);bis(piperazin-1-ium);bis(pyridine-2,5-dicarboxylate);hydrate
CID 139043794
Bis(2,2'-bipyridine-kappa^2^N,N')bis(1H-indole-2-carboxylato-kappa^2^O,O')cadmium-2,2'-bipyridine-water (1/0.5/2)
CID 139081495
Bis(mu-hydroxido-kappa^2^O:O)bis[bis(5-carboxypyridine-2-carboxylato-kappa^2^N,O^2^)iron(III)] dihydrate
CID 139086153
tris(nickel(2+));hexakis(pyridine-2,6-dicarboxylate);tris(4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium);pentadecahydrate
CID 139129623
Acetonitrile;dodecakis(ethyl 6-(hydroxymethyl)pyridine-3-carboxylate);hexakis(nickel(2+));dodecabromide;dihydrate
CID 139195812
Copper;disilver;tris(ethane-1,2-diamine);bis(pyridine-2,3-dicarboxylate);octahydrate
CID 139197157
Carbon monoxide;dipyridin-2-ylmethanediol;methanol;nickel(2+);pyridine-2,5-dicarboxylate
CID 139197177
{[Ru(tda)(4,4'-bpy)]15(4,4'-bpy)}
CID 146681166
{[Ru(tda)(4,4'-bpy)]5(4,4'-bpy)}
CID 146681169

Frequently Asked Questions

What is the IUPAC name of bis(cadmium(2+));bis(5-carboxypyridine-2-carboxylate);tris(piperazine-1,4-diium);tetrakis(pyridine-2,5-dicarboxylate);hexahydrate?
The IUPAC name of bis(cadmium(2+));bis(5-carboxypyridine-2-carboxylate);tris(piperazine-1,4-diium);tetrakis(pyridine-2,5-dicarboxylate);hexahydrate (CID 139073794) is bis(cadmium(2+));bis(5-carboxypyridine-2-carboxylate);tris(piperazine-1,4-diium);tetrakis(pyridine-2,5-dicarboxylate);hexahydrate.
What is the SMILES notation for bis(cadmium(2+));bis(5-carboxypyridine-2-carboxylate);tris(piperazine-1,4-diium);tetrakis(pyridine-2,5-dicarboxylate);hexahydrate?
The canonical SMILES for bis(cadmium(2+));bis(5-carboxypyridine-2-carboxylate);tris(piperazine-1,4-diium);tetrakis(pyridine-2,5-dicarboxylate);hexahydrate is C1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.O.O.O.O.O.O.O=C(O)c1ccc(C(=O)[O-])nc1.O=C(O)c1ccc(C(=O)[O-])nc1.O=C([O-])c1ccc(C(=O)[O-])nc1.O=C([O-])c1ccc(C(=O)[O-])nc1.O=C([O-])c1ccc(C(=O)[O-])nc1.O=C([O-])c1ccc(C(=O)[O-])nc1.[Cd+2].[Cd+2].
What is the InChIKey of bis(cadmium(2+));bis(5-carboxypyridine-2-carboxylate);tris(piperazine-1,4-diium);tetrakis(pyridine-2,5-dicarboxylate);hexahydrate?
The InChIKey is SCMQIUQZZJLFRH-UHFFFAOYSA-J. The full InChI is InChI=1S/6C7H5NO4.3C4H10N2.2Cd.6H2O/c6*9-6(10)4-1-2-5(7(11)12)8-3-4;3*1-2-6-4-3-5-1;;;;;;;;/h6*1-3H,(H,9,10)(H,11,12);3*5-6H,1-4H2;;;6*1H2/q;;;;;;;;;2*+2;;;;;;/p-4.
What are the key properties of bis(cadmium(2+));bis(5-carboxypyridine-2-carboxylate);tris(piperazine-1,4-diium);tetrakis(pyridine-2,5-dicarboxylate);hexahydrate?
bis(cadmium(2+));bis(5-carboxypyridine-2-carboxylate);tris(piperazine-1,4-diium);tetrakis(pyridine-2,5-dicarboxylate);hexahydrate has a molecular weight of 1590.02 g/mol, XLogP of -24.05, 12 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cadmium(2+));bis(5-carboxypyridine-2-carboxylate);tris(piperazine-1,4-diium);tetrakis(pyridine-2,5-dicarboxylate);hexahydrate is sourced from PubChem (CID 139073794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).