bis(cadmium(2+));tetrakis(1H-indole-2-carboxylate);pentakis(2-pyridin-2-ylpyridine);tetrahydrate

C86H72Cd2N14O12 — CID 139081495

IUPACbis(cadmium(2+));tetrakis(1H-indole-2-carboxylate);pentakis(2-pyridin-2-ylpyridine);tetrahydrate
SMILESO.O.O.O.O=C([O-])c1cc2ccccc2[nH]1.O=C([O-])c1cc2ccccc2[nH]1.O=C([O-])c1cc2ccccc2[nH]1.O=C([O-])c1cc2ccccc2[nH]1.[Cd+2].[Cd+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/5C10H8N2.4C9H7NO2.2Cd.4H2O/c5*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*11-9(12)8-5-6-3-1-2-4-7(6)10-8;;;;;;/h5*1-8H;4*1-5,10H,(H,11,12);;;4*1H2/q;;;;;;;;;2*+2;;;;/p-4
InChIKeyMYJUJYLCRXCAFT-UHFFFAOYSA-J
MW1718.43 g/mol
LogP9.54
Rot. Bonds9

About bis(cadmium(2+));tetrakis(1H-indole-2-carboxylate);pentakis(2-pyridin-2-ylpyridine);tetrahydrate

bis(cadmium(2+));tetrakis(1H-indole-2-carboxylate);pentakis(2-pyridin-2-ylpyridine);tetrahydrate (PubChem CID 139081495) has the molecular formula C86H72Cd2N14O12 and a molecular weight of 1718.43 g/mol. Its IUPAC name is bis(cadmium(2+));tetrakis(1H-indole-2-carboxylate);pentakis(2-pyridin-2-ylpyridine);tetrahydrate.

Molecular Properties

Compound Namebis(cadmium(2+));tetrakis(1H-indole-2-carboxylate);pentakis(2-pyridin-2-ylpyridine);tetrahydrate
PubChem CID139081495
Molecular FormulaC86H72Cd2N14O12
Molecular Weight1718.43 g/mol
Exact Mass1720.35
IUPAC Namebis(cadmium(2+));tetrakis(1H-indole-2-carboxylate);pentakis(2-pyridin-2-ylpyridine);tetrahydrate
SMILESO.O.O.O.O=C([O-])c1cc2ccccc2[nH]1.O=C([O-])c1cc2ccccc2[nH]1.O=C([O-])c1cc2ccccc2[nH]1.O=C([O-])c1cc2ccccc2[nH]1.[Cd+2].[Cd+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/5C10H8N2.4C9H7NO2.2Cd.4H2O/c5*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*11-9(12)8-5-6-3-1-2-4-7(6)10-8;;;;;;/h5*1-8H;4*1-5,10H,(H,11,12);;;4*1H2/q;;;;;;;;;2*+2;;;;/p-4
InChIKeyMYJUJYLCRXCAFT-UHFFFAOYSA-J
XLogP9.54
TPSA478.58 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001718.43
LogP ≤ 59.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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Related Compounds

Tris(1,10-phenanthrolinium) tris(pyridine-2,6-dicarboxylato)yttriumate dimethyl sulfoxide pentahydrate
CID 139073793
Sesqui(piperazinediium) (5-carboxypyridine-2-carboxylato)bis(pyridine-2,5-dicarboxylato)cadmate(II) trihydrate
CID 139073794
tris(nickel(2+));hexakis(pyridine-2,6-dicarboxylate);tris(4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium);pentadecahydrate
CID 139129623
[tris(2,2'-bipyridine-4,4'-diamine)nickel(II)] diphenyl-4-carboxylate-4'-carboxylic acid diphenyl-4,4'-dicarboxylate
CID 139145952
{[Ru(tda)(4,4'-bpy)]15(4,4'-bpy)}
CID 146681166
{[Ru(tda)(4,4'-bpy)]5(4,4'-bpy)}
CID 146681169
{[Ru(tda)(4,4'-bpy)]4(4,4'-bpy)}
CID 146681170
{[Ru(tda)(4,4'-bpy)]2(4,4'-bpy)}
CID 146681171
4,4'-Bipyridine-1,1'-diium diaquabis(mu~2~-pyridine-2,6-dicarboxylato)tetrakis(pyridine-2,6-dicarboxylato)bis[4-(pyridin-4-yl)pyridinium]cobalt(II)dieuropium(III) octahydrate
CID 168308076
4,4'-Bipyridine-1,1'-diium diaquabis(mu~2~-pyridine-2,6-dicarboxylato)tetrakis(pyridine-2,6-dicarboxylato)bis[4-(pyridin-4-yl)pyridinium]cobalt(II)diterbium(III) octahydrate
CID 168308077
[Aqua(pyridine-2,6-dicarboxylato-kappa^3^N,O,O')(1,10-phenanthroline-kappa^2^N,N')nickel(II)] monohydrate
CID 168309041
Aquabis(2,2'-bipyridine-k^2^N,N')(1H-indole-2-carboxylato-kappaO)nickel(II) 1H-indole-2-carboxylate dihydrate
CID 168309587

Frequently Asked Questions

What is the IUPAC name of bis(cadmium(2+));tetrakis(1H-indole-2-carboxylate);pentakis(2-pyridin-2-ylpyridine);tetrahydrate?
The IUPAC name of bis(cadmium(2+));tetrakis(1H-indole-2-carboxylate);pentakis(2-pyridin-2-ylpyridine);tetrahydrate (CID 139081495) is bis(cadmium(2+));tetrakis(1H-indole-2-carboxylate);pentakis(2-pyridin-2-ylpyridine);tetrahydrate.
What is the SMILES notation for bis(cadmium(2+));tetrakis(1H-indole-2-carboxylate);pentakis(2-pyridin-2-ylpyridine);tetrahydrate?
The canonical SMILES for bis(cadmium(2+));tetrakis(1H-indole-2-carboxylate);pentakis(2-pyridin-2-ylpyridine);tetrahydrate is O.O.O.O.O=C([O-])c1cc2ccccc2[nH]1.O=C([O-])c1cc2ccccc2[nH]1.O=C([O-])c1cc2ccccc2[nH]1.O=C([O-])c1cc2ccccc2[nH]1.[Cd+2].[Cd+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of bis(cadmium(2+));tetrakis(1H-indole-2-carboxylate);pentakis(2-pyridin-2-ylpyridine);tetrahydrate?
The InChIKey is MYJUJYLCRXCAFT-UHFFFAOYSA-J. The full InChI is InChI=1S/5C10H8N2.4C9H7NO2.2Cd.4H2O/c5*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*11-9(12)8-5-6-3-1-2-4-7(6)10-8;;;;;;/h5*1-8H;4*1-5,10H,(H,11,12);;;4*1H2/q;;;;;;;;;2*+2;;;;/p-4.
What are the key properties of bis(cadmium(2+));tetrakis(1H-indole-2-carboxylate);pentakis(2-pyridin-2-ylpyridine);tetrahydrate?
bis(cadmium(2+));tetrakis(1H-indole-2-carboxylate);pentakis(2-pyridin-2-ylpyridine);tetrahydrate has a molecular weight of 1718.43 g/mol, XLogP of 9.54, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cadmium(2+));tetrakis(1H-indole-2-carboxylate);pentakis(2-pyridin-2-ylpyridine);tetrahydrate is sourced from PubChem (CID 139081495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).