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

C54H42N2O8Zn2 — CID 139048284

IUPACdizinc;bis(4-[(E)-2-phenylethenyl]pyridine);tetrabenzoate
SMILESC(=C/c1ccncc1)\c1ccccc1.C(=C/c1ccncc1)\c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2].[Zn+2]
InChIInChI=1S/2C13H11N.4C7H6O2.2Zn/c2*1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13;4*8-7(9)6-4-2-1-3-5-6;;/h2*1-11H;4*1-5H,(H,8,9);;/q;;;;;;2*+2/p-4/b2*7-6+;;;;;;
InChIKeyBFLOEUGTDYMNTN-XERPMLFUSA-J
MW977.72 g/mol
LogP6.70
Rot. Bonds8

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

dizinc;bis(4-[(E)-2-phenylethenyl]pyridine);tetrabenzoate (PubChem CID 139048284) has the molecular formula C54H42N2O8Zn2 and a molecular weight of 977.72 g/mol. Its IUPAC name is dizinc;bis(4-[(E)-2-phenylethenyl]pyridine);tetrabenzoate.

Molecular Properties

Compound Namedizinc;bis(4-[(E)-2-phenylethenyl]pyridine);tetrabenzoate
PubChem CID139048284
Molecular FormulaC54H42N2O8Zn2
Molecular Weight977.72 g/mol
Exact Mass974.15
IUPAC Namedizinc;bis(4-[(E)-2-phenylethenyl]pyridine);tetrabenzoate
SMILESC(=C/c1ccncc1)\c1ccccc1.C(=C/c1ccncc1)\c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2].[Zn+2]
InChIInChI=1S/2C13H11N.4C7H6O2.2Zn/c2*1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13;4*8-7(9)6-4-2-1-3-5-6;;/h2*1-11H;4*1-5H,(H,8,9);;/q;;;;;;2*+2/p-4/b2*7-6+;;;;;;
InChIKeyBFLOEUGTDYMNTN-XERPMLFUSA-J
XLogP6.70
TPSA186.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.72
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dizinc;bis(4-[(E)-2-phenylethenyl]pyridine);tetrabenzoate?
The IUPAC name of dizinc;bis(4-[(E)-2-phenylethenyl]pyridine);tetrabenzoate (CID 139048284) is dizinc;bis(4-[(E)-2-phenylethenyl]pyridine);tetrabenzoate.
What is the SMILES notation for dizinc;bis(4-[(E)-2-phenylethenyl]pyridine);tetrabenzoate?
The canonical SMILES for dizinc;bis(4-[(E)-2-phenylethenyl]pyridine);tetrabenzoate is C(=C/c1ccncc1)\c1ccccc1.C(=C/c1ccncc1)\c1ccccc1.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(4-[(E)-2-phenylethenyl]pyridine);tetrabenzoate?
The InChIKey is BFLOEUGTDYMNTN-XERPMLFUSA-J. The full InChI is InChI=1S/2C13H11N.4C7H6O2.2Zn/c2*1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13;4*8-7(9)6-4-2-1-3-5-6;;/h2*1-11H;4*1-5H,(H,8,9);;/q;;;;;;2*+2/p-4/b2*7-6+;;;;;;.
What are the key properties of dizinc;bis(4-[(E)-2-phenylethenyl]pyridine);tetrabenzoate?
dizinc;bis(4-[(E)-2-phenylethenyl]pyridine);tetrabenzoate has a molecular weight of 977.72 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(4-[(E)-2-phenylethenyl]pyridine);tetrabenzoate is sourced from PubChem (CID 139048284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).