bis(3-carboxy-5-hydroxybenzoate);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);zirconium(2+);hydrate

C40H32N4O11Zr — CID 139067473

IUPACbis(3-carboxy-5-hydroxybenzoate);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);zirconium(2+);hydrate
SMILESC(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.O.O=C([O-])c1cc(O)cc(C(=O)O)c1.O=C([O-])c1cc(O)cc(C(=O)O)c1.[Zr+2]
InChIInChI=1S/2C12H10N2.2C8H6O5.H2O.Zr/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*9-6-2-4(7(10)11)1-5(3-6)8(12)13;;/h2*1-10H;2*1-3,9H,(H,10,11)(H,12,13);1H2;/q;;;;;+2/p-2/b2*2-1+;;;;
InChIKeyPNYFPYVQCBGNFX-UTMFBWBUSA-L
MW835.94 g/mol
LogP3.37
Rot. Bonds8

About bis(3-carboxy-5-hydroxybenzoate);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);zirconium(2+);hydrate

bis(3-carboxy-5-hydroxybenzoate);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);zirconium(2+);hydrate (PubChem CID 139067473) has the molecular formula C40H32N4O11Zr and a molecular weight of 835.94 g/mol. Its IUPAC name is bis(3-carboxy-5-hydroxybenzoate);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);zirconium(2+);hydrate.

Molecular Properties

Compound Namebis(3-carboxy-5-hydroxybenzoate);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);zirconium(2+);hydrate
PubChem CID139067473
Molecular FormulaC40H32N4O11Zr
Molecular Weight835.94 g/mol
Exact Mass834.11
IUPAC Namebis(3-carboxy-5-hydroxybenzoate);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);zirconium(2+);hydrate
SMILESC(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.O.O=C([O-])c1cc(O)cc(C(=O)O)c1.O=C([O-])c1cc(O)cc(C(=O)O)c1.[Zr+2]
InChIInChI=1S/2C12H10N2.2C8H6O5.H2O.Zr/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*9-6-2-4(7(10)11)1-5(3-6)8(12)13;;/h2*1-10H;2*1-3,9H,(H,10,11)(H,12,13);1H2;/q;;;;;+2/p-2/b2*2-1+;;;;
InChIKeyPNYFPYVQCBGNFX-UTMFBWBUSA-L
XLogP3.37
TPSA278.38 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.94
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of bis(3-carboxy-5-hydroxybenzoate);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);zirconium(2+);hydrate?
The IUPAC name of bis(3-carboxy-5-hydroxybenzoate);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);zirconium(2+);hydrate (CID 139067473) is bis(3-carboxy-5-hydroxybenzoate);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);zirconium(2+);hydrate.
What is the SMILES notation for bis(3-carboxy-5-hydroxybenzoate);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);zirconium(2+);hydrate?
The canonical SMILES for bis(3-carboxy-5-hydroxybenzoate);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);zirconium(2+);hydrate is C(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.O.O=C([O-])c1cc(O)cc(C(=O)O)c1.O=C([O-])c1cc(O)cc(C(=O)O)c1.[Zr+2].
What is the InChIKey of bis(3-carboxy-5-hydroxybenzoate);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);zirconium(2+);hydrate?
The InChIKey is PNYFPYVQCBGNFX-UTMFBWBUSA-L. The full InChI is InChI=1S/2C12H10N2.2C8H6O5.H2O.Zr/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*9-6-2-4(7(10)11)1-5(3-6)8(12)13;;/h2*1-10H;2*1-3,9H,(H,10,11)(H,12,13);1H2;/q;;;;;+2/p-2/b2*2-1+;;;;.
What are the key properties of bis(3-carboxy-5-hydroxybenzoate);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);zirconium(2+);hydrate?
bis(3-carboxy-5-hydroxybenzoate);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);zirconium(2+);hydrate has a molecular weight of 835.94 g/mol, XLogP of 3.37, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-carboxy-5-hydroxybenzoate);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);zirconium(2+);hydrate is sourced from PubChem (CID 139067473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).