copper;bis(3,5-dicarboxyphenolate);bis(dipyridin-2-ylmethanediol)

C38H30CuN4O14 — CID 139203648

IUPACcopper;bis(3,5-dicarboxyphenolate);bis(dipyridin-2-ylmethanediol)
SMILESO=C(O)c1cc([O-])cc(C(=O)O)c1.O=C(O)c1cc([O-])cc(C(=O)O)c1.OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Cu+2]
InChIInChI=1S/2C11H10N2O2.2C8H6O5.Cu/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*9-6-2-4(7(10)11)1-5(3-6)8(12)13;/h2*1-8,14-15H;2*1-3,9H,(H,10,11)(H,12,13);/q;;;;+2/p-2
InChIKeyJJLYQLJHXMDHAJ-UHFFFAOYSA-L
MW830.22 g/mol
LogP1.64
Rot. Bonds8

About copper;bis(3,5-dicarboxyphenolate);bis(dipyridin-2-ylmethanediol)

copper;bis(3,5-dicarboxyphenolate);bis(dipyridin-2-ylmethanediol) (PubChem CID 139203648) has the molecular formula C38H30CuN4O14 and a molecular weight of 830.22 g/mol. Its IUPAC name is copper;bis(3,5-dicarboxyphenolate);bis(dipyridin-2-ylmethanediol).

Molecular Properties

Compound Namecopper;bis(3,5-dicarboxyphenolate);bis(dipyridin-2-ylmethanediol)
PubChem CID139203648
Molecular FormulaC38H30CuN4O14
Molecular Weight830.22 g/mol
Exact Mass829.11
IUPAC Namecopper;bis(3,5-dicarboxyphenolate);bis(dipyridin-2-ylmethanediol)
SMILESO=C(O)c1cc([O-])cc(C(=O)O)c1.O=C(O)c1cc([O-])cc(C(=O)O)c1.OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Cu+2]
InChIInChI=1S/2C11H10N2O2.2C8H6O5.Cu/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*9-6-2-4(7(10)11)1-5(3-6)8(12)13;/h2*1-8,14-15H;2*1-3,9H,(H,10,11)(H,12,13);/q;;;;+2/p-2
InChIKeyJJLYQLJHXMDHAJ-UHFFFAOYSA-L
XLogP1.64
TPSA327.80 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.22
LogP ≤ 51.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of copper;bis(3,5-dicarboxyphenolate);bis(dipyridin-2-ylmethanediol)?
The IUPAC name of copper;bis(3,5-dicarboxyphenolate);bis(dipyridin-2-ylmethanediol) (CID 139203648) is copper;bis(3,5-dicarboxyphenolate);bis(dipyridin-2-ylmethanediol).
What is the SMILES notation for copper;bis(3,5-dicarboxyphenolate);bis(dipyridin-2-ylmethanediol)?
The canonical SMILES for copper;bis(3,5-dicarboxyphenolate);bis(dipyridin-2-ylmethanediol) is O=C(O)c1cc([O-])cc(C(=O)O)c1.O=C(O)c1cc([O-])cc(C(=O)O)c1.OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Cu+2].
What is the InChIKey of copper;bis(3,5-dicarboxyphenolate);bis(dipyridin-2-ylmethanediol)?
The InChIKey is JJLYQLJHXMDHAJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H10N2O2.2C8H6O5.Cu/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*9-6-2-4(7(10)11)1-5(3-6)8(12)13;/h2*1-8,14-15H;2*1-3,9H,(H,10,11)(H,12,13);/q;;;;+2/p-2.
What are the key properties of copper;bis(3,5-dicarboxyphenolate);bis(dipyridin-2-ylmethanediol)?
copper;bis(3,5-dicarboxyphenolate);bis(dipyridin-2-ylmethanediol) has a molecular weight of 830.22 g/mol, XLogP of 1.64, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(3,5-dicarboxyphenolate);bis(dipyridin-2-ylmethanediol) is sourced from PubChem (CID 139203648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).