zinc bis(2-carboxy-4,6-bis(1-phenylethyl)phenolate)

C46H42O6Zn — CID 54682895

IUPACzinc bis(2-carboxy-4,6-bis(1-phenylethyl)phenolate)
SMILESCC(c1ccccc1)c1cc(C(=O)O)c([O-])c(C(C)c2ccccc2)c1.CC(c1ccccc1)c1cc(C(=O)O)c([O-])c(C(C)c2ccccc2)c1.[Zn+2]
InChIInChI=1S/2C23H22O3.Zn/c2*1-15(17-9-5-3-6-10-17)19-13-20(22(24)21(14-19)23(25)26)16(2)18-11-7-4-8-12-18;/h2*3-16,24H,1-2H3,(H,25,26);/q;;+2/p-2
InChIKeyXTUPUYCJWKHGSW-UHFFFAOYSA-L
MW756.23 g/mol
LogP9.52
Rot. Bonds10

About zinc bis(2-carboxy-4,6-bis(1-phenylethyl)phenolate)

zinc bis(2-carboxy-4,6-bis(1-phenylethyl)phenolate) (PubChem CID 54682895) has the molecular formula C46H42O6Zn and a molecular weight of 756.23 g/mol. Its IUPAC name is zinc bis(2-carboxy-4,6-bis(1-phenylethyl)phenolate).

Molecular Properties

Compound Namezinc bis(2-carboxy-4,6-bis(1-phenylethyl)phenolate)
PubChem CID54682895
Molecular FormulaC46H42O6Zn
Molecular Weight756.23 g/mol
Exact Mass754.23
IUPAC Namezinc bis(2-carboxy-4,6-bis(1-phenylethyl)phenolate)
SMILESCC(c1ccccc1)c1cc(C(=O)O)c([O-])c(C(C)c2ccccc2)c1.CC(c1ccccc1)c1cc(C(=O)O)c([O-])c(C(C)c2ccccc2)c1.[Zn+2]
InChIInChI=1S/2C23H22O3.Zn/c2*1-15(17-9-5-3-6-10-17)19-13-20(22(24)21(14-19)23(25)26)16(2)18-11-7-4-8-12-18;/h2*3-16,24H,1-2H3,(H,25,26);/q;;+2/p-2
InChIKeyXTUPUYCJWKHGSW-UHFFFAOYSA-L
XLogP9.52
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.23
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 zinc bis(2-carboxy-4,6-bis(1-phenylethyl)phenolate)?
The IUPAC name of zinc bis(2-carboxy-4,6-bis(1-phenylethyl)phenolate) (CID 54682895) is zinc bis(2-carboxy-4,6-bis(1-phenylethyl)phenolate).
What is the SMILES notation for zinc bis(2-carboxy-4,6-bis(1-phenylethyl)phenolate)?
The canonical SMILES for zinc bis(2-carboxy-4,6-bis(1-phenylethyl)phenolate) is CC(c1ccccc1)c1cc(C(=O)O)c([O-])c(C(C)c2ccccc2)c1.CC(c1ccccc1)c1cc(C(=O)O)c([O-])c(C(C)c2ccccc2)c1.[Zn+2].
What is the InChIKey of zinc bis(2-carboxy-4,6-bis(1-phenylethyl)phenolate)?
The InChIKey is XTUPUYCJWKHGSW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H22O3.Zn/c2*1-15(17-9-5-3-6-10-17)19-13-20(22(24)21(14-19)23(25)26)16(2)18-11-7-4-8-12-18;/h2*3-16,24H,1-2H3,(H,25,26);/q;;+2/p-2.
What are the key properties of zinc bis(2-carboxy-4,6-bis(1-phenylethyl)phenolate)?
zinc bis(2-carboxy-4,6-bis(1-phenylethyl)phenolate) has a molecular weight of 756.23 g/mol, XLogP of 9.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2-carboxy-4,6-bis(1-phenylethyl)phenolate) is sourced from PubChem (CID 54682895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).