dizinc;bis(2-[(E)-2-pyridin-4-ylethenyl]pyridine);tetrabenzoate

C52H40N4O8Zn2 — CID 139077850

IUPACdizinc;bis(2-[(E)-2-pyridin-4-ylethenyl]pyridine);tetrabenzoate
SMILESC(=C/c1ccccn1)\c1ccncc1.C(=C/c1ccccn1)\c1ccncc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2].[Zn+2]
InChIInChI=1S/2C12H10N2.4C7H6O2.2Zn/c2*1-2-8-14-12(3-1)5-4-11-6-9-13-10-7-11;4*8-7(9)6-4-2-1-3-5-6;;/h2*1-10H;4*1-5H,(H,8,9);;/q;;;;;;2*+2/p-4/b2*5-4+;;;;;;
InChIKeyURDVFFBHZJANOA-XKYOUXAKSA-J
MW979.69 g/mol
LogP5.49
Rot. Bonds8

About dizinc;bis(2-[(E)-2-pyridin-4-ylethenyl]pyridine);tetrabenzoate

dizinc;bis(2-[(E)-2-pyridin-4-ylethenyl]pyridine);tetrabenzoate (PubChem CID 139077850) has the molecular formula C52H40N4O8Zn2 and a molecular weight of 979.69 g/mol. Its IUPAC name is dizinc;bis(2-[(E)-2-pyridin-4-ylethenyl]pyridine);tetrabenzoate.

Molecular Properties

Compound Namedizinc;bis(2-[(E)-2-pyridin-4-ylethenyl]pyridine);tetrabenzoate
PubChem CID139077850
Molecular FormulaC52H40N4O8Zn2
Molecular Weight979.69 g/mol
Exact Mass976.14
IUPAC Namedizinc;bis(2-[(E)-2-pyridin-4-ylethenyl]pyridine);tetrabenzoate
SMILESC(=C/c1ccccn1)\c1ccncc1.C(=C/c1ccccn1)\c1ccncc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2].[Zn+2]
InChIInChI=1S/2C12H10N2.4C7H6O2.2Zn/c2*1-2-8-14-12(3-1)5-4-11-6-9-13-10-7-11;4*8-7(9)6-4-2-1-3-5-6;;/h2*1-10H;4*1-5H,(H,8,9);;/q;;;;;;2*+2/p-4/b2*5-4+;;;;;;
InChIKeyURDVFFBHZJANOA-XKYOUXAKSA-J
XLogP5.49
TPSA212.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.69
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Ruthenium bis(bipyridine)dicarboxybipyridine
CID 3081541
3,5-Bis((bis(2-pyridylmethyl)amino)methyl)benzoic acid
CID 66690508
Tetraoxidanium;bis(4-[2-(4-carboxylatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine)
CID 168354232
4,4'-([4,4'-Bipyridine]-2,6-diyl)dibenzoic acid
CID 91036592
4-([4,2':6',4''-Terpyridin]-4'-yl)benzoic acid
CID 102289736
Bis(2,2'-bipyridyl-4,4'-dicarboxylate) ruthenium
CID 129664332
Aluminium-8-Chinolinat
CID 129700558
Diethyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 139049162
4,4'-([2,3'-Bipyridine]-4,6-diyl) dibenzoic acid
CID 155920059
Iridium(3+);tris(pyridine-2-carboxylate);bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine)
CID 174145537
Benzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate
CID 15377128
6-(6-Carboxylato-2-pyridinyl)pyridine-2-carboxylate;bis(4-methylpyridine);ruthenium(2+)
CID 56684304

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(2-[(E)-2-pyridin-4-ylethenyl]pyridine);tetrabenzoate?
The IUPAC name of dizinc;bis(2-[(E)-2-pyridin-4-ylethenyl]pyridine);tetrabenzoate (CID 139077850) is dizinc;bis(2-[(E)-2-pyridin-4-ylethenyl]pyridine);tetrabenzoate.
What is the SMILES notation for dizinc;bis(2-[(E)-2-pyridin-4-ylethenyl]pyridine);tetrabenzoate?
The canonical SMILES for dizinc;bis(2-[(E)-2-pyridin-4-ylethenyl]pyridine);tetrabenzoate is C(=C/c1ccccn1)\c1ccncc1.C(=C/c1ccccn1)\c1ccncc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;bis(2-[(E)-2-pyridin-4-ylethenyl]pyridine);tetrabenzoate?
The InChIKey is URDVFFBHZJANOA-XKYOUXAKSA-J. The full InChI is InChI=1S/2C12H10N2.4C7H6O2.2Zn/c2*1-2-8-14-12(3-1)5-4-11-6-9-13-10-7-11;4*8-7(9)6-4-2-1-3-5-6;;/h2*1-10H;4*1-5H,(H,8,9);;/q;;;;;;2*+2/p-4/b2*5-4+;;;;;;.
What are the key properties of dizinc;bis(2-[(E)-2-pyridin-4-ylethenyl]pyridine);tetrabenzoate?
dizinc;bis(2-[(E)-2-pyridin-4-ylethenyl]pyridine);tetrabenzoate has a molecular weight of 979.69 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(2-[(E)-2-pyridin-4-ylethenyl]pyridine);tetrabenzoate is sourced from PubChem (CID 139077850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).