copper;bis(3-carboxy-4-hydroxybenzenesulfonate);bis(2-pyridin-2-ylpyridine)

C34H26CuN4O12S2 — CID 139067408

IUPACcopper;bis(3-carboxy-4-hydroxybenzenesulfonate);bis(2-pyridin-2-ylpyridine)
SMILESO=C(O)c1cc(S(=O)(=O)[O-])ccc1O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.2C7H6O6S.Cu/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;/h2*1-8H;2*1-3,8H,(H,9,10)(H,11,12,13);/q;;;;+2/p-2
InChIKeyYQXYRWSOSPOIGB-UHFFFAOYSA-L
MW810.28 g/mol
LogP4.27
Rot. Bonds6

About copper;bis(3-carboxy-4-hydroxybenzenesulfonate);bis(2-pyridin-2-ylpyridine)

copper;bis(3-carboxy-4-hydroxybenzenesulfonate);bis(2-pyridin-2-ylpyridine) (PubChem CID 139067408) has the molecular formula C34H26CuN4O12S2 and a molecular weight of 810.28 g/mol. Its IUPAC name is copper;bis(3-carboxy-4-hydroxybenzenesulfonate);bis(2-pyridin-2-ylpyridine).

Molecular Properties

Compound Namecopper;bis(3-carboxy-4-hydroxybenzenesulfonate);bis(2-pyridin-2-ylpyridine)
PubChem CID139067408
Molecular FormulaC34H26CuN4O12S2
Molecular Weight810.28 g/mol
Exact Mass809.03
IUPAC Namecopper;bis(3-carboxy-4-hydroxybenzenesulfonate);bis(2-pyridin-2-ylpyridine)
SMILESO=C(O)c1cc(S(=O)(=O)[O-])ccc1O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.2C7H6O6S.Cu/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;/h2*1-8H;2*1-3,8H,(H,9,10)(H,11,12,13);/q;;;;+2/p-2
InChIKeyYQXYRWSOSPOIGB-UHFFFAOYSA-L
XLogP4.27
TPSA281.02 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.28
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

(2,2'-Bipyridyl-kappa^2^N,N')bis(salicylato-kappa^2^O,O')zinc(II)
CID 139059392
3-Aminopyrimidinium 3-carboxy-4-hydroxybenzenesulfonate
CID 139060250
Dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine)
CID 139066999
Bis(2,2'-bipyridine-kappa^2^N,N')bis(4-hydroxybenzoato-kappaO)manganese(II)
CID 139069373
Bis(2,2'-bipyridyl-kappa^2^N,N')bis(2-hydroxybenzoato)-kappaO^1^;kappa^2^O^1^,O^1'^-cadmium(II) methanol solvate
CID 139078259
Nicotinium 5-sulfosalicylate
CID 139087051
Bis(3-carboxy-4-oxidobenzenesulfonate);bis(lead(2+));bis(2-pyridin-2-ylpyridine);4-pyridin-4-ylpyridine;dihydrate
CID 139138858
Copper;bis(2-hydroxybenzoate);4-phenyl-2,6-dipyridin-2-ylpyridine
CID 139168097
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
Aquabis(2,2'-bipyridine)(3-carboxylato-4-hydroxybenzenesulfonato)manganese(II) dihydrate
CID 168308814
cis-Diaquabis(1,10-phenanthroline)manganese(II) 3-carboxylato-4-hydroxybenzenesulfonate tetrahydrate
CID 168308825

Frequently Asked Questions

What is the IUPAC name of copper;bis(3-carboxy-4-hydroxybenzenesulfonate);bis(2-pyridin-2-ylpyridine)?
The IUPAC name of copper;bis(3-carboxy-4-hydroxybenzenesulfonate);bis(2-pyridin-2-ylpyridine) (CID 139067408) is copper;bis(3-carboxy-4-hydroxybenzenesulfonate);bis(2-pyridin-2-ylpyridine).
What is the SMILES notation for copper;bis(3-carboxy-4-hydroxybenzenesulfonate);bis(2-pyridin-2-ylpyridine)?
The canonical SMILES for copper;bis(3-carboxy-4-hydroxybenzenesulfonate);bis(2-pyridin-2-ylpyridine) is O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of copper;bis(3-carboxy-4-hydroxybenzenesulfonate);bis(2-pyridin-2-ylpyridine)?
The InChIKey is YQXYRWSOSPOIGB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H8N2.2C7H6O6S.Cu/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;/h2*1-8H;2*1-3,8H,(H,9,10)(H,11,12,13);/q;;;;+2/p-2.
What are the key properties of copper;bis(3-carboxy-4-hydroxybenzenesulfonate);bis(2-pyridin-2-ylpyridine)?
copper;bis(3-carboxy-4-hydroxybenzenesulfonate);bis(2-pyridin-2-ylpyridine) has a molecular weight of 810.28 g/mol, XLogP of 4.27, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(3-carboxy-4-hydroxybenzenesulfonate);bis(2-pyridin-2-ylpyridine) is sourced from PubChem (CID 139067408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).