dicopper;tetrakis(4-fluorobenzoate);pentakis(pyridine-3-carboxamide);octahydrate

C58H62Cu2F4N10O21 — CID 139082721

IUPACdicopper;tetrakis(4-fluorobenzoate);pentakis(pyridine-3-carboxamide);octahydrate
SMILESNC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.O.O.O.O.O.O.O.O.O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.[Cu+2].[Cu+2]
InChIInChI=1S/4C7H5FO2.5C6H6N2O.2Cu.8H2O/c4*8-6-3-1-5(2-4-6)7(9)10;5*7-6(9)5-2-1-3-8-4-5;;;;;;;;;;/h4*1-4H,(H,9,10);5*1-4H,(H2,7,9);;;8*1H2/q;;;;;;;;;2*+2;;;;;;;;/p-4
InChIKeySKFJPRWVUZWXSX-UHFFFAOYSA-J
MW1438.27 g/mol
LogP-4.94
Rot. Bonds9

About dicopper;tetrakis(4-fluorobenzoate);pentakis(pyridine-3-carboxamide);octahydrate

dicopper;tetrakis(4-fluorobenzoate);pentakis(pyridine-3-carboxamide);octahydrate (PubChem CID 139082721) has the molecular formula C58H62Cu2F4N10O21 and a molecular weight of 1438.27 g/mol. Its IUPAC name is dicopper;tetrakis(4-fluorobenzoate);pentakis(pyridine-3-carboxamide);octahydrate.

Molecular Properties

Compound Namedicopper;tetrakis(4-fluorobenzoate);pentakis(pyridine-3-carboxamide);octahydrate
PubChem CID139082721
Molecular FormulaC58H62Cu2F4N10O21
Molecular Weight1438.27 g/mol
Exact Mass1436.26
IUPAC Namedicopper;tetrakis(4-fluorobenzoate);pentakis(pyridine-3-carboxamide);octahydrate
SMILESNC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.O.O.O.O.O.O.O.O.O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.[Cu+2].[Cu+2]
InChIInChI=1S/4C7H5FO2.5C6H6N2O.2Cu.8H2O/c4*8-6-3-1-5(2-4-6)7(9)10;5*7-6(9)5-2-1-3-8-4-5;;;;;;;;;;/h4*1-4H,(H,9,10);5*1-4H,(H2,7,9);;;8*1H2/q;;;;;;;;;2*+2;;;;;;;;/p-4
InChIKeySKFJPRWVUZWXSX-UHFFFAOYSA-J
XLogP-4.94
TPSA692.42 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001438.27
LogP ≤ 5-4.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze dicopper;tetrakis(4-fluorobenzoate);pentakis(pyridine-3-carboxamide);octahydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tris(4-pyridin-4-ylpyridine);hexakis(2-[3-(trifluoromethyl)anilino]benzoic acid)
CID 139044817
bis[(benzoato-O,O')bis(nicotinamide-N)]copper(II)
CID 139054914
copper;bis(N,N-diethylpyridine-3-carboxamide);dibenzoate
CID 139055182
dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrabenzoate
CID 139065170
Di-mu-benzoato-bis[benzoatodipyridinemanganese(II)]
CID 139070751
Bis(4-fluorobenzoato-kappa^2^O,O')bis(nicotinamide-kappaN^1^)zinc(II) monohydrate
CID 139074401
Tetra-mu-benzoato-bis{[trans-1-(2-pyridyl)-2-(4-pyridyl)ethylene]zinc(II)}
CID 139077850
Bis(4-fluorobenzoato)-kappa^2^O,O';kappaO-(4-fluorobenzoic acid-kappaO)bis(nicotinamide-kappaN^1^)copper(II)
CID 139081538
Diaquabis(N,N'-diethylnicotinamide-kappaN^1^)bis(4-fluorobenzoato-kappaO)copper(II)
CID 139081617
Diaquabis(4-formylbenzoato-kappaO^1^)bis(nicotinamide-kappaN^1^)copper(II)
CID 139084185
Diaquabis(2-iodobenzoato-kappaO)bis(nicotinamide-kappaN^1^)copper(II)
CID 139084759
Cobalt(II) Dimer
CID 139086413

Frequently Asked Questions

What is the IUPAC name of dicopper;tetrakis(4-fluorobenzoate);pentakis(pyridine-3-carboxamide);octahydrate?
The IUPAC name of dicopper;tetrakis(4-fluorobenzoate);pentakis(pyridine-3-carboxamide);octahydrate (CID 139082721) is dicopper;tetrakis(4-fluorobenzoate);pentakis(pyridine-3-carboxamide);octahydrate.
What is the SMILES notation for dicopper;tetrakis(4-fluorobenzoate);pentakis(pyridine-3-carboxamide);octahydrate?
The canonical SMILES for dicopper;tetrakis(4-fluorobenzoate);pentakis(pyridine-3-carboxamide);octahydrate is NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.O.O.O.O.O.O.O.O.O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;tetrakis(4-fluorobenzoate);pentakis(pyridine-3-carboxamide);octahydrate?
The InChIKey is SKFJPRWVUZWXSX-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H5FO2.5C6H6N2O.2Cu.8H2O/c4*8-6-3-1-5(2-4-6)7(9)10;5*7-6(9)5-2-1-3-8-4-5;;;;;;;;;;/h4*1-4H,(H,9,10);5*1-4H,(H2,7,9);;;8*1H2/q;;;;;;;;;2*+2;;;;;;;;/p-4.
What are the key properties of dicopper;tetrakis(4-fluorobenzoate);pentakis(pyridine-3-carboxamide);octahydrate?
dicopper;tetrakis(4-fluorobenzoate);pentakis(pyridine-3-carboxamide);octahydrate has a molecular weight of 1438.27 g/mol, XLogP of -4.94, 9 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;tetrakis(4-fluorobenzoate);pentakis(pyridine-3-carboxamide);octahydrate is sourced from PubChem (CID 139082721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).