cerium(3+) tribenzoate

C21H15CeO6 — CID 6452877

IUPACcerium(3+) tribenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ce+3]
InChIInChI=1S/3C7H6O2.Ce/c3*8-7(9)6-4-2-1-3-5-6;/h3*1-5H,(H,8,9);/q;;;+3/p-3
InChIKeyMVMMEGGCDPHSTO-UHFFFAOYSA-K
MW503.46 g/mol
LogP0.15
Rot. Bonds3

About cerium(3+) tribenzoate

cerium(3+) tribenzoate (PubChem CID 6452877) has the molecular formula C21H15CeO6 and a molecular weight of 503.46 g/mol. Its IUPAC name is cerium(3+) tribenzoate.

Molecular Properties

Compound Namecerium(3+) tribenzoate
PubChem CID6452877
Molecular FormulaC21H15CeO6
Molecular Weight503.46 g/mol
Exact Mass502.99
IUPAC Namecerium(3+) tribenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ce+3]
InChIInChI=1S/3C7H6O2.Ce/c3*8-7(9)6-4-2-1-3-5-6;/h3*1-5H,(H,8,9);/q;;;+3/p-3
InChIKeyMVMMEGGCDPHSTO-UHFFFAOYSA-K
XLogP0.15
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.46
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzoate tetrahydrate
CID 18510013
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ruthenium(4+) tetrabenzoate
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calcium dibenzoate
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cadmium(2+) benzoate
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platinum(4+) tetrabenzoate
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azanium benzoate
CID 15830
triazanium;tribenzoate
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CID 170839001

Frequently Asked Questions

What is the IUPAC name of cerium(3+) tribenzoate?
The IUPAC name of cerium(3+) tribenzoate (CID 6452877) is cerium(3+) tribenzoate.
What is the SMILES notation for cerium(3+) tribenzoate?
The canonical SMILES for cerium(3+) tribenzoate is O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ce+3].
What is the InChIKey of cerium(3+) tribenzoate?
The InChIKey is MVMMEGGCDPHSTO-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H6O2.Ce/c3*8-7(9)6-4-2-1-3-5-6;/h3*1-5H,(H,8,9);/q;;;+3/p-3.
What are the key properties of cerium(3+) tribenzoate?
cerium(3+) tribenzoate has a molecular weight of 503.46 g/mol, XLogP of 0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cerium(3+) tribenzoate is sourced from PubChem (CID 6452877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).