zinc bis(4-benzhydryl-2-carboxyphenolate)

C40H30O6Zn — CID 70595739

IUPACzinc bis(4-benzhydryl-2-carboxyphenolate)
SMILESO=C(O)c1cc(C(c2ccccc2)c2ccccc2)ccc1[O-].O=C(O)c1cc(C(c2ccccc2)c2ccccc2)ccc1[O-].[Zn+2]
InChIInChI=1S/2C20H16O3.Zn/c2*21-18-12-11-16(13-17(18)20(22)23)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15;/h2*1-13,19,21H,(H,22,23);/q;;+2/p-2
InChIKeyDKYBMFHXYODHNH-UHFFFAOYSA-L
MW672.06 g/mol
LogP7.27
Rot. Bonds8

About zinc bis(4-benzhydryl-2-carboxyphenolate)

zinc bis(4-benzhydryl-2-carboxyphenolate) (PubChem CID 70595739) has the molecular formula C40H30O6Zn and a molecular weight of 672.06 g/mol. Its IUPAC name is zinc bis(4-benzhydryl-2-carboxyphenolate).

Molecular Properties

Compound Namezinc bis(4-benzhydryl-2-carboxyphenolate)
PubChem CID70595739
Molecular FormulaC40H30O6Zn
Molecular Weight672.06 g/mol
Exact Mass670.13
IUPAC Namezinc bis(4-benzhydryl-2-carboxyphenolate)
SMILESO=C(O)c1cc(C(c2ccccc2)c2ccccc2)ccc1[O-].O=C(O)c1cc(C(c2ccccc2)c2ccccc2)ccc1[O-].[Zn+2]
InChIInChI=1S/2C20H16O3.Zn/c2*21-18-12-11-16(13-17(18)20(22)23)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15;/h2*1-13,19,21H,(H,22,23);/q;;+2/p-2
InChIKeyDKYBMFHXYODHNH-UHFFFAOYSA-L
XLogP7.27
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.06
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

zinc bis(2-carboxy-4-(1-phenylethyl)phenolate)
CID 54721130
2-carboxy-4-(1-phenylethyl)phenolate
CID 54708045
zinc bis(4-benzyl-2-carboxyphenolate)
CID 70522720
zinc;bis(3-carboxynaphthalen-2-olate);dihydrate
CID 54706140
zinc bis(2-carboxy-4-(2-phenylpropan-2-yl)phenolate)
CID 70523345
magnesium bis(2-carboxyphenolate)
CID 54684589
2-carboxyphenolate;gold(1+)
CID 54682314
copper bis(2-carboxyphenolate)
CID 54683201
dicalcium bis(2-carboxyphenolate)
CID 158572383
dilithium bis(2-carboxyphenolate)
CID 54690284
magnesium tris(2-carboxyphenolate)
CID 54714197
triazanium;tris(2-carboxyphenolate)
CID 172802459

Frequently Asked Questions

What is the IUPAC name of zinc bis(4-benzhydryl-2-carboxyphenolate)?
The IUPAC name of zinc bis(4-benzhydryl-2-carboxyphenolate) (CID 70595739) is zinc bis(4-benzhydryl-2-carboxyphenolate).
What is the SMILES notation for zinc bis(4-benzhydryl-2-carboxyphenolate)?
The canonical SMILES for zinc bis(4-benzhydryl-2-carboxyphenolate) is O=C(O)c1cc(C(c2ccccc2)c2ccccc2)ccc1[O-].O=C(O)c1cc(C(c2ccccc2)c2ccccc2)ccc1[O-].[Zn+2].
What is the InChIKey of zinc bis(4-benzhydryl-2-carboxyphenolate)?
The InChIKey is DKYBMFHXYODHNH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H16O3.Zn/c2*21-18-12-11-16(13-17(18)20(22)23)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15;/h2*1-13,19,21H,(H,22,23);/q;;+2/p-2.
What are the key properties of zinc bis(4-benzhydryl-2-carboxyphenolate)?
zinc bis(4-benzhydryl-2-carboxyphenolate) has a molecular weight of 672.06 g/mol, XLogP of 7.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(4-benzhydryl-2-carboxyphenolate) is sourced from PubChem (CID 70595739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).