bis(cadmium(2+));tetrakis(3-hydroxybenzoate);tetrakis(pyridine-4-carboxamide);tetrahydrate

C52H52Cd2N8O20 — CID 139083036

IUPACbis(cadmium(2+));tetrakis(3-hydroxybenzoate);tetrakis(pyridine-4-carboxamide);tetrahydrate
SMILESNC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.O.O.O.O.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.[Cd+2].[Cd+2]
InChIInChI=1S/4C7H6O3.4C6H6N2O.2Cd.4H2O/c4*8-6-3-1-2-5(4-6)7(9)10;4*7-6(9)5-1-3-8-4-2-5;;;;;;/h4*1-4,8H,(H,9,10);4*1-4H,(H2,7,9);;;4*1H2/q;;;;;;;;2*+2;;;;/p-4
InChIKeyOTFDXQJPGJDBMG-UHFFFAOYSA-J
MW1333.85 g/mol
LogP-3.56
Rot. Bonds8

About bis(cadmium(2+));tetrakis(3-hydroxybenzoate);tetrakis(pyridine-4-carboxamide);tetrahydrate

bis(cadmium(2+));tetrakis(3-hydroxybenzoate);tetrakis(pyridine-4-carboxamide);tetrahydrate (PubChem CID 139083036) has the molecular formula C52H52Cd2N8O20 and a molecular weight of 1333.85 g/mol. Its IUPAC name is bis(cadmium(2+));tetrakis(3-hydroxybenzoate);tetrakis(pyridine-4-carboxamide);tetrahydrate.

Molecular Properties

Compound Namebis(cadmium(2+));tetrakis(3-hydroxybenzoate);tetrakis(pyridine-4-carboxamide);tetrahydrate
PubChem CID139083036
Molecular FormulaC52H52Cd2N8O20
Molecular Weight1333.85 g/mol
Exact Mass1336.14
IUPAC Namebis(cadmium(2+));tetrakis(3-hydroxybenzoate);tetrakis(pyridine-4-carboxamide);tetrahydrate
SMILESNC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.O.O.O.O.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.[Cd+2].[Cd+2]
InChIInChI=1S/4C7H6O3.4C6H6N2O.2Cd.4H2O/c4*8-6-3-1-2-5(4-6)7(9)10;4*7-6(9)5-1-3-8-4-2-5;;;;;;/h4*1-4,8H,(H,9,10);4*1-4H,(H2,7,9);;;4*1H2/q;;;;;;;;2*+2;;;;/p-4
InChIKeyOTFDXQJPGJDBMG-UHFFFAOYSA-J
XLogP-3.56
TPSA591.36 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001333.85
LogP ≤ 5-3.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

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Related Compounds

3,5-Dihydroxybenzoic acid-4,4'-bipyridine (2/3)
CID 139056813
trans-Diaquabis(3-hydroxybenzoato-kappaO^1^)bis(nicotinamide-kappaN^1^)copper(II)
CID 139060259
Bis(1,2-di-4-pyridylethene)bis(5-hydroxylisophthalato)zirconium(II) monohydrate
CID 139067473
Cobalt(II) Dimer
CID 139086413
1:2 Co-crystal of 3HBA + 4PP
CID 139144824
1:1 Co-crystal of 4HBA + BPEE
CID 139144828
1:1 Co-crystal of 3HBA + BPEE
CID 139144829
1:1 Co-crystal of 6HNA + BPEE
CID 139145327
Nonakis(2,6-di(propan-2-yl)phenol);hexakis(pyridine-4-carboxamide)
CID 139147157
Benzoic acid;bis(pyridine-4-carboxamide)
CID 139147421
4,4'-Bipyridyl:4-hydroxybenzoicacid form 3
CID 139181797
4Phenylpyridine:4-hydroxybenzoicacid
CID 139181798

Frequently Asked Questions

What is the IUPAC name of bis(cadmium(2+));tetrakis(3-hydroxybenzoate);tetrakis(pyridine-4-carboxamide);tetrahydrate?
The IUPAC name of bis(cadmium(2+));tetrakis(3-hydroxybenzoate);tetrakis(pyridine-4-carboxamide);tetrahydrate (CID 139083036) is bis(cadmium(2+));tetrakis(3-hydroxybenzoate);tetrakis(pyridine-4-carboxamide);tetrahydrate.
What is the SMILES notation for bis(cadmium(2+));tetrakis(3-hydroxybenzoate);tetrakis(pyridine-4-carboxamide);tetrahydrate?
The canonical SMILES for bis(cadmium(2+));tetrakis(3-hydroxybenzoate);tetrakis(pyridine-4-carboxamide);tetrahydrate is NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.O.O.O.O.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.[Cd+2].[Cd+2].
What is the InChIKey of bis(cadmium(2+));tetrakis(3-hydroxybenzoate);tetrakis(pyridine-4-carboxamide);tetrahydrate?
The InChIKey is OTFDXQJPGJDBMG-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H6O3.4C6H6N2O.2Cd.4H2O/c4*8-6-3-1-2-5(4-6)7(9)10;4*7-6(9)5-1-3-8-4-2-5;;;;;;/h4*1-4,8H,(H,9,10);4*1-4H,(H2,7,9);;;4*1H2/q;;;;;;;;2*+2;;;;/p-4.
What are the key properties of bis(cadmium(2+));tetrakis(3-hydroxybenzoate);tetrakis(pyridine-4-carboxamide);tetrahydrate?
bis(cadmium(2+));tetrakis(3-hydroxybenzoate);tetrakis(pyridine-4-carboxamide);tetrahydrate has a molecular weight of 1333.85 g/mol, XLogP of -3.56, 8 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cadmium(2+));tetrakis(3-hydroxybenzoate);tetrakis(pyridine-4-carboxamide);tetrahydrate is sourced from PubChem (CID 139083036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).