gadolinium(3+);tris(4-methylbenzoate)

C24H21GdO6 — CID 159199337

IUPACgadolinium(3+);tris(4-methylbenzoate)
SMILESCc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Gd+3]
InChIInChI=1S/3C8H8O2.Gd/c3*1-6-2-4-7(5-3-6)8(9)10;/h3*2-5H,1H3,(H,9,10);/q;;;+3/p-3
InChIKeyKPBQWHNHYYZJOJ-UHFFFAOYSA-K
MW562.68 g/mol
LogP1.08
Rot. Bonds3

About gadolinium(3+);tris(4-methylbenzoate)

gadolinium(3+);tris(4-methylbenzoate) (PubChem CID 159199337) has the molecular formula C24H21GdO6 and a molecular weight of 562.68 g/mol. Its IUPAC name is gadolinium(3+);tris(4-methylbenzoate).

Molecular Properties

Compound Namegadolinium(3+);tris(4-methylbenzoate)
PubChem CID159199337
Molecular FormulaC24H21GdO6
Molecular Weight562.68 g/mol
Exact Mass563.06
IUPAC Namegadolinium(3+);tris(4-methylbenzoate)
SMILESCc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Gd+3]
InChIInChI=1S/3C8H8O2.Gd/c3*1-6-2-4-7(5-3-6)8(9)10;/h3*2-5H,1H3,(H,9,10);/q;;;+3/p-3
InChIKeyKPBQWHNHYYZJOJ-UHFFFAOYSA-K
XLogP1.08
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.68
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

mercury(2+);bis(4-methylbenzoate)
CID 22604467
azanium 4-methylbenzoate
CID 67114247
tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)
CID 139137478
terephthalate;vanadium(4+)
CID 157213578
dilithium;terephthalate
CID 14361651
dipotassium;terephthalate
CID 25981
azanium;sodium;terephthalate
CID 18352242
4-methylbenzoate;tetrabutylazanium
CID 66598661
disodium;4-(4-carboxylatophenyl)benzoate;hydrate
CID 139638237
copper;bis(4-methylbenzoate);phenylmethanamine
CID 71473626
sodium 2-(4-methylphenyl)-2-oxoacetate
CID 23700954
disodium;ethene;terephthalate
CID 175257755

Frequently Asked Questions

What is the IUPAC name of gadolinium(3+);tris(4-methylbenzoate)?
The IUPAC name of gadolinium(3+);tris(4-methylbenzoate) (CID 159199337) is gadolinium(3+);tris(4-methylbenzoate).
What is the SMILES notation for gadolinium(3+);tris(4-methylbenzoate)?
The canonical SMILES for gadolinium(3+);tris(4-methylbenzoate) is Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Gd+3].
What is the InChIKey of gadolinium(3+);tris(4-methylbenzoate)?
The InChIKey is KPBQWHNHYYZJOJ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C8H8O2.Gd/c3*1-6-2-4-7(5-3-6)8(9)10;/h3*2-5H,1H3,(H,9,10);/q;;;+3/p-3.
What are the key properties of gadolinium(3+);tris(4-methylbenzoate)?
gadolinium(3+);tris(4-methylbenzoate) has a molecular weight of 562.68 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for gadolinium(3+);tris(4-methylbenzoate) is sourced from PubChem (CID 159199337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).