titanium(4+) tetrabenzoate

C28H20O8Ti — CID 12950976

IUPACtitanium(4+) tetrabenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ti+4]
InChIInChI=1S/4C7H6O2.Ti/c4*8-7(9)6-4-2-1-3-5-6;/h4*1-5H,(H,8,9);/q;;;;+4/p-4
InChIKeyWYKQDEPZMVTTSJ-UHFFFAOYSA-J
MW532.33 g/mol
LogP0.20
Rot. Bonds4

About titanium(4+) tetrabenzoate

titanium(4+) tetrabenzoate (PubChem CID 12950976) has the molecular formula C28H20O8Ti and a molecular weight of 532.33 g/mol. Its IUPAC name is titanium(4+) tetrabenzoate.

Molecular Properties

Compound Nametitanium(4+) tetrabenzoate
PubChem CID12950976
Molecular FormulaC28H20O8Ti
Molecular Weight532.33 g/mol
Exact Mass532.06
IUPAC Nametitanium(4+) tetrabenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ti+4]
InChIInChI=1S/4C7H6O2.Ti/c4*8-7(9)6-4-2-1-3-5-6;/h4*1-5H,(H,8,9);/q;;;;+4/p-4
InChIKeyWYKQDEPZMVTTSJ-UHFFFAOYSA-J
XLogP0.20
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.33
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze titanium(4+) tetrabenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of titanium(4+) tetrabenzoate?
The IUPAC name of titanium(4+) tetrabenzoate (CID 12950976) is titanium(4+) tetrabenzoate.
What is the SMILES notation for titanium(4+) tetrabenzoate?
The canonical SMILES for titanium(4+) tetrabenzoate is O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ti+4].
What is the InChIKey of titanium(4+) tetrabenzoate?
The InChIKey is WYKQDEPZMVTTSJ-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H6O2.Ti/c4*8-7(9)6-4-2-1-3-5-6;/h4*1-5H,(H,8,9);/q;;;;+4/p-4.
What are the key properties of titanium(4+) tetrabenzoate?
titanium(4+) tetrabenzoate has a molecular weight of 532.33 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for titanium(4+) tetrabenzoate is sourced from PubChem (CID 12950976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).