copper;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(dipyridin-2-ylmethanediol)

C32H24CuN4O12 — CID 139203647

IUPACcopper;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(dipyridin-2-ylmethanediol)
SMILESO=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O.OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Cu+2]
InChIInChI=1S/2C11H10N2O2.C10H6O8.Cu/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;/h2*1-8,14-15H;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);/q;;;+2/p-2
InChIKeyARUJEBSBEDNYLX-UHFFFAOYSA-L
MW720.11 g/mol
LogP-0.87
Rot. Bonds8

About copper;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(dipyridin-2-ylmethanediol)

copper;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(dipyridin-2-ylmethanediol) (PubChem CID 139203647) has the molecular formula C32H24CuN4O12 and a molecular weight of 720.11 g/mol. Its IUPAC name is copper;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(dipyridin-2-ylmethanediol).

Molecular Properties

Compound Namecopper;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(dipyridin-2-ylmethanediol)
PubChem CID139203647
Molecular FormulaC32H24CuN4O12
Molecular Weight720.11 g/mol
Exact Mass719.07
IUPAC Namecopper;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(dipyridin-2-ylmethanediol)
SMILESO=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O.OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Cu+2]
InChIInChI=1S/2C11H10N2O2.C10H6O8.Cu/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;/h2*1-8,14-15H;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);/q;;;+2/p-2
InChIKeyARUJEBSBEDNYLX-UHFFFAOYSA-L
XLogP-0.87
TPSA287.34 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.11
LogP ≤ 5-0.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[10-[2-Carboxy-4-(3,5-difluoro-2-pyridin-2-ylphenyl)-3-pyridinyl]anthracen-9-yl]-4-(3,5-difluoro-2-pyridin-2-ylphenyl)pyridine-2-carboxylic acid
CID 152344321
Benzene-1,2,4,5-tetracarboxylic acid;bis(1,7-phenanthroline)
CID 85851541
3,5-Bis(2,5-bis(2-pyridyl)-pyridin-4-ylethynyl)benzoic acid
CID 129734336
5-(3,5-Dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine)
CID 139051405
2,2'-Bipyridinium salt of benzene-1,2,4,5-tetracarboxylic acid
CID 139055226
Benzene-1,3-dicarboxylic acid-4-methylpyridine (1/2)
CID 139059701
tris(2,2'-bipyridine-kappa^2^N,N')iron(II) 2,5-dicarboxybenzene-1,4-dicarboxylate-benzene-1,2,4,5-tetracarboxylic acid-water (1/1/2)
CID 139061392
Benzene-1,2,4,5-tetracarboxylic acid-4,4'-bipyridyl (1/2)
CID 139063403
Benzene-1,2,4,5-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine)
CID 139063824
Bis[bis(2-pyridyl)methanediol-kappa^3^N,N',O]copper(II) bis(adamantane-1-carboxylate)
CID 139066702
Bis(2,4'-bipyridin-1'-ium) 2,5-dicarboxybenzene-1,4-carboxylate benzene-1,2,4,5-tetracarboxylic acid
CID 139068048
2,5-Dibenzoylterephthalic acid pyridine tetrasolvate
CID 139070460

Frequently Asked Questions

What is the IUPAC name of copper;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(dipyridin-2-ylmethanediol)?
The IUPAC name of copper;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(dipyridin-2-ylmethanediol) (CID 139203647) is copper;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(dipyridin-2-ylmethanediol).
What is the SMILES notation for copper;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(dipyridin-2-ylmethanediol)?
The canonical SMILES for copper;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(dipyridin-2-ylmethanediol) is O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O.OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Cu+2].
What is the InChIKey of copper;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(dipyridin-2-ylmethanediol)?
The InChIKey is ARUJEBSBEDNYLX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H10N2O2.C10H6O8.Cu/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;/h2*1-8,14-15H;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);/q;;;+2/p-2.
What are the key properties of copper;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(dipyridin-2-ylmethanediol)?
copper;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(dipyridin-2-ylmethanediol) has a molecular weight of 720.11 g/mol, XLogP of -0.87, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for copper;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(dipyridin-2-ylmethanediol) is sourced from PubChem (CID 139203647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).