dicopper;tetrakis(2-(2,3-dimethylanilino)benzoate);tetrakis(3-methylpyridine);dihydrate

C84H88Cu2N8O10 — CID 139202728

IUPACdicopper;tetrakis(2-(2,3-dimethylanilino)benzoate);tetrakis(3-methylpyridine);dihydrate
SMILESCc1cccc(Nc2ccccc2C(=O)[O-])c1C.Cc1cccc(Nc2ccccc2C(=O)[O-])c1C.Cc1cccc(Nc2ccccc2C(=O)[O-])c1C.Cc1cccc(Nc2ccccc2C(=O)[O-])c1C.Cc1cccnc1.Cc1cccnc1.Cc1cccnc1.Cc1cccnc1.O.O.[Cu+2].[Cu+2]
InChIInChI=1S/4C15H15NO2.4C6H7N.2Cu.2H2O/c4*1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18;4*1-6-3-2-4-7-5-6;;;;/h4*3-9,16H,1-2H3,(H,17,18);4*2-5H,1H3;;;2*1H2/q;;;;;;;;2*+2;;/p-4
InChIKeyNKKCPQLUCKDTTH-UHFFFAOYSA-J
MW1496.77 g/mol
LogP13.55
Rot. Bonds12

About dicopper;tetrakis(2-(2,3-dimethylanilino)benzoate);tetrakis(3-methylpyridine);dihydrate

dicopper;tetrakis(2-(2,3-dimethylanilino)benzoate);tetrakis(3-methylpyridine);dihydrate (PubChem CID 139202728) has the molecular formula C84H88Cu2N8O10 and a molecular weight of 1496.77 g/mol. Its IUPAC name is dicopper;tetrakis(2-(2,3-dimethylanilino)benzoate);tetrakis(3-methylpyridine);dihydrate.

Molecular Properties

Compound Namedicopper;tetrakis(2-(2,3-dimethylanilino)benzoate);tetrakis(3-methylpyridine);dihydrate
PubChem CID139202728
Molecular FormulaC84H88Cu2N8O10
Molecular Weight1496.77 g/mol
Exact Mass1494.52
IUPAC Namedicopper;tetrakis(2-(2,3-dimethylanilino)benzoate);tetrakis(3-methylpyridine);dihydrate
SMILESCc1cccc(Nc2ccccc2C(=O)[O-])c1C.Cc1cccc(Nc2ccccc2C(=O)[O-])c1C.Cc1cccc(Nc2ccccc2C(=O)[O-])c1C.Cc1cccc(Nc2ccccc2C(=O)[O-])c1C.Cc1cccnc1.Cc1cccnc1.Cc1cccnc1.Cc1cccnc1.O.O.[Cu+2].[Cu+2]
InChIInChI=1S/4C15H15NO2.4C6H7N.2Cu.2H2O/c4*1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18;4*1-6-3-2-4-7-5-6;;;;/h4*3-9,16H,1-2H3,(H,17,18);4*2-5H,1H3;;;2*1H2/q;;;;;;;;2*+2;;/p-4
InChIKeyNKKCPQLUCKDTTH-UHFFFAOYSA-J
XLogP13.55
TPSA323.20 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001496.77
LogP ≤ 513.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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Related Compounds

Tris(4-pyridin-4-ylpyridine);hexakis(2-[3-(trifluoromethyl)anilino]benzoic acid)
CID 139044817
Flufenamic acid 2,2'-bipyridine (2:1) co-crystal
CID 168341670
Molybdenum-8-quinolinate
CID 129719450
Bis(2-(2,3-dimethylanilino)benzoic acid);4-pyridin-4-ylpyridine
CID 139044818
Tris(naphthalene-1,5-diaminium) bis(5-aminonaphthalen-1-aminium) octakis[hydrogen (5-carboxypyridin-3-yl)phosphonate]
CID 139061377
2-(2,3-dimethylphenyl)aminobenzoic acid 2methylpyridine solvate form II
CID 139064595
2-(2,3-Dimethylphenyl)aminobenzoic acid 3-methylpyridine solvate
CID 139064596
2-(2,3-Dimethylphenyl)aminobenzoic acid 4-methylpyridine solvate
CID 139064598
bis([(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium);ethyl acetate;tetrakis(pyridine-3-carboxylate)
CID 139064696
Bis[bis(4-aminopyridine-kappaN^1^)silver(I)] terephthalate decahydrate
CID 139068723
Dicopper;tetrakis(4-cyanobenzoate);tetrakis(pyridin-3-amine)
CID 139069068
Bis(mefenamato-kappaO)bis(methanol-kappaO)bis(pyridine-kappaN)copper(II)
CID 139069964

Frequently Asked Questions

What is the IUPAC name of dicopper;tetrakis(2-(2,3-dimethylanilino)benzoate);tetrakis(3-methylpyridine);dihydrate?
The IUPAC name of dicopper;tetrakis(2-(2,3-dimethylanilino)benzoate);tetrakis(3-methylpyridine);dihydrate (CID 139202728) is dicopper;tetrakis(2-(2,3-dimethylanilino)benzoate);tetrakis(3-methylpyridine);dihydrate.
What is the SMILES notation for dicopper;tetrakis(2-(2,3-dimethylanilino)benzoate);tetrakis(3-methylpyridine);dihydrate?
The canonical SMILES for dicopper;tetrakis(2-(2,3-dimethylanilino)benzoate);tetrakis(3-methylpyridine);dihydrate is Cc1cccc(Nc2ccccc2C(=O)[O-])c1C.Cc1cccc(Nc2ccccc2C(=O)[O-])c1C.Cc1cccc(Nc2ccccc2C(=O)[O-])c1C.Cc1cccc(Nc2ccccc2C(=O)[O-])c1C.Cc1cccnc1.Cc1cccnc1.Cc1cccnc1.Cc1cccnc1.O.O.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;tetrakis(2-(2,3-dimethylanilino)benzoate);tetrakis(3-methylpyridine);dihydrate?
The InChIKey is NKKCPQLUCKDTTH-UHFFFAOYSA-J. The full InChI is InChI=1S/4C15H15NO2.4C6H7N.2Cu.2H2O/c4*1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18;4*1-6-3-2-4-7-5-6;;;;/h4*3-9,16H,1-2H3,(H,17,18);4*2-5H,1H3;;;2*1H2/q;;;;;;;;2*+2;;/p-4.
What are the key properties of dicopper;tetrakis(2-(2,3-dimethylanilino)benzoate);tetrakis(3-methylpyridine);dihydrate?
dicopper;tetrakis(2-(2,3-dimethylanilino)benzoate);tetrakis(3-methylpyridine);dihydrate has a molecular weight of 1496.77 g/mol, XLogP of 13.55, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;tetrakis(2-(2,3-dimethylanilino)benzoate);tetrakis(3-methylpyridine);dihydrate is sourced from PubChem (CID 139202728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).