dicopper;tetrakis(oxygen(2-));tetrakis(2-pyridin-2-ylpyridine);tetrakis(2-sulfonatobenzoate);uranium;dihydrate

C68H52Cu2N8O26S4U2-12 — CID 139138285

IUPACdicopper;tetrakis(oxygen(2-));tetrakis(2-pyridin-2-ylpyridine);tetrakis(2-sulfonatobenzoate);uranium;dihydrate
SMILESO.O.O=C([O-])c1ccccc1S(=O)(=O)[O-].O=C([O-])c1ccccc1S(=O)(=O)[O-].O=C([O-])c1ccccc1S(=O)(=O)[O-].O=C([O-])c1ccccc1S(=O)(=O)[O-].[Cu+2].[Cu+2].[O-2].[O-2].[O-2].[O-2].[U].[U].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C10H8N2.4C7H6O5S.2Cu.2H2O.4O.2U/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*8-7(9)5-3-1-2-4-6(5)13(10,11)12;;;;;;;;;;/h4*1-8H;4*1-4H,(H,8,9)(H,10,11,12);;;2*1H2;;;;;;/q;;;;;;;;2*+2;;;4*-2;;/p-8
InChIKeyHKSUMVGGIIDSEP-UHFFFAOYSA-F
MW2128.61 g/mol
LogP2.26
Rot. Bonds12

About dicopper;tetrakis(oxygen(2-));tetrakis(2-pyridin-2-ylpyridine);tetrakis(2-sulfonatobenzoate);uranium;dihydrate

dicopper;tetrakis(oxygen(2-));tetrakis(2-pyridin-2-ylpyridine);tetrakis(2-sulfonatobenzoate);uranium;dihydrate (PubChem CID 139138285) has the molecular formula C68H52Cu2N8O26S4U2-12 and a molecular weight of 2128.61 g/mol. Its IUPAC name is dicopper;tetrakis(oxygen(2-));tetrakis(2-pyridin-2-ylpyridine);tetrakis(2-sulfonatobenzoate);uranium;dihydrate.

Molecular Properties

Compound Namedicopper;tetrakis(oxygen(2-));tetrakis(2-pyridin-2-ylpyridine);tetrakis(2-sulfonatobenzoate);uranium;dihydrate
PubChem CID139138285
Molecular FormulaC68H52Cu2N8O26S4U2-12
Molecular Weight2128.61 g/mol
Exact Mass2126.15
IUPAC Namedicopper;tetrakis(oxygen(2-));tetrakis(2-pyridin-2-ylpyridine);tetrakis(2-sulfonatobenzoate);uranium;dihydrate
SMILESO.O.O=C([O-])c1ccccc1S(=O)(=O)[O-].O=C([O-])c1ccccc1S(=O)(=O)[O-].O=C([O-])c1ccccc1S(=O)(=O)[O-].O=C([O-])c1ccccc1S(=O)(=O)[O-].[Cu+2].[Cu+2].[O-2].[O-2].[O-2].[O-2].[U].[U].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C10H8N2.4C7H6O5S.2Cu.2H2O.4O.2U/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*8-7(9)5-3-1-2-4-6(5)13(10,11)12;;;;;;;;;;/h4*1-8H;4*1-4H,(H,8,9)(H,10,11,12);;;2*1H2;;;;;;/q;;;;;;;;2*+2;;;4*-2;;/p-8
InChIKeyHKSUMVGGIIDSEP-UHFFFAOYSA-F
XLogP2.26
TPSA669.44 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds12
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002128.61
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Dicopper;bis(1,1-dioxo-1,2-benzothiazol-2-id-3-one);bis(1,1-dioxo-1,2-benzothiazol-3-olate);tetrakis(2-pyridin-2-ylpyridine);tetrahydrate
CID 139056033
mu-Terephthalato-bis[bis(2,2'-bipyridine)copper(II)] diperchlorate dihydrate
CID 139067420
Bis(mu-3-sulfonatobenzoato)bis[bis(2,2'-bipyridine)manganese(II)] dihydrate
CID 139070052
Bis(2,2'-bipyridine-kappa^2^N,N')(4-methylbenzoato-kappa^2^O,O')copper(II) iodide hemihydrate
CID 139075222
(saccharinato)aquabis(2,2'-bipyridene)manganese(II)saccharinate
CID 168307663
(1,2-benzisothiazol-3(2H)-one-1,1-dioxide)aquabis(2,2'-bipyridine) cobalt(II)1,2-benzisothiazol-3(2H)-one-1,1-dioxide
CID 168307716
Bis(mu-4-carboxy-2-sulfonatobenzoato)bis[aqua(2,2'-bipyridyl)manganese(II)]
CID 168307882
Bis(mu-4-sulfobenzoato-kappa^2^O:O')bis[aqua(2,2'-bipyridine-kappa^2^N,N')copper(II)]
CID 168308795
Bis[aqua(1,10-phenanthroline)copper(II)-mu~2~-2-sulfonatobenzoato] trihydrate
CID 168308960
Tetraaqua(2,2'-bipyridine-kappa^2^N,N')manganese(II) di-mu-aqua-bis[aqua(2,2'-bipyridine-kappa^2^N,N')(5-sulfonatoisophthalato-kappaO)manganate(II)] tetrahydrate
CID 168309507
Bis(mu-2,2'-disulfanediyldibenzoato)bis[aqua(2,2'-bipyridine)nickel(II)]
CID 168309951
Bis(mu~2~-4-carboxy-2-sulfonato-benzoato)bis[aqua(2,2'-bipyridyl)-copper(ii)]hexahydrate
CID 168344194

Frequently Asked Questions

What is the IUPAC name of dicopper;tetrakis(oxygen(2-));tetrakis(2-pyridin-2-ylpyridine);tetrakis(2-sulfonatobenzoate);uranium;dihydrate?
The IUPAC name of dicopper;tetrakis(oxygen(2-));tetrakis(2-pyridin-2-ylpyridine);tetrakis(2-sulfonatobenzoate);uranium;dihydrate (CID 139138285) is dicopper;tetrakis(oxygen(2-));tetrakis(2-pyridin-2-ylpyridine);tetrakis(2-sulfonatobenzoate);uranium;dihydrate.
What is the SMILES notation for dicopper;tetrakis(oxygen(2-));tetrakis(2-pyridin-2-ylpyridine);tetrakis(2-sulfonatobenzoate);uranium;dihydrate?
The canonical SMILES for dicopper;tetrakis(oxygen(2-));tetrakis(2-pyridin-2-ylpyridine);tetrakis(2-sulfonatobenzoate);uranium;dihydrate is O.O.O=C([O-])c1ccccc1S(=O)(=O)[O-].O=C([O-])c1ccccc1S(=O)(=O)[O-].O=C([O-])c1ccccc1S(=O)(=O)[O-].O=C([O-])c1ccccc1S(=O)(=O)[O-].[Cu+2].[Cu+2].[O-2].[O-2].[O-2].[O-2].[U].[U].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of dicopper;tetrakis(oxygen(2-));tetrakis(2-pyridin-2-ylpyridine);tetrakis(2-sulfonatobenzoate);uranium;dihydrate?
The InChIKey is HKSUMVGGIIDSEP-UHFFFAOYSA-F. The full InChI is InChI=1S/4C10H8N2.4C7H6O5S.2Cu.2H2O.4O.2U/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*8-7(9)5-3-1-2-4-6(5)13(10,11)12;;;;;;;;;;/h4*1-8H;4*1-4H,(H,8,9)(H,10,11,12);;;2*1H2;;;;;;/q;;;;;;;;2*+2;;;4*-2;;/p-8.
What are the key properties of dicopper;tetrakis(oxygen(2-));tetrakis(2-pyridin-2-ylpyridine);tetrakis(2-sulfonatobenzoate);uranium;dihydrate?
dicopper;tetrakis(oxygen(2-));tetrakis(2-pyridin-2-ylpyridine);tetrakis(2-sulfonatobenzoate);uranium;dihydrate has a molecular weight of 2128.61 g/mol, XLogP of 2.26, 12 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;tetrakis(oxygen(2-));tetrakis(2-pyridin-2-ylpyridine);tetrakis(2-sulfonatobenzoate);uranium;dihydrate is sourced from PubChem (CID 139138285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).