tetrakis(oxygen(2-));tris(titanium(4+));tetrabenzoate

C28H20O12Ti3 — CID 173296038

IUPACtetrakis(oxygen(2-));tris(titanium(4+));tetrabenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/4C7H6O2.4O.3Ti/c4*8-7(9)6-4-2-1-3-5-6;;;;;;;/h4*1-5H,(H,8,9);;;;;;;/q;;;;4*-2;3*+4/p-4
InChIKeyJRMODGPGIIQWLA-UHFFFAOYSA-J
MW692.06 g/mol
LogP-0.28
Rot. Bonds4

About tetrakis(oxygen(2-));tris(titanium(4+));tetrabenzoate

tetrakis(oxygen(2-));tris(titanium(4+));tetrabenzoate (PubChem CID 173296038) has the molecular formula C28H20O12Ti3 and a molecular weight of 692.06 g/mol. Its IUPAC name is tetrakis(oxygen(2-));tris(titanium(4+));tetrabenzoate.

Molecular Properties

Compound Nametetrakis(oxygen(2-));tris(titanium(4+));tetrabenzoate
PubChem CID173296038
Molecular FormulaC28H20O12Ti3
Molecular Weight692.06 g/mol
Exact Mass691.94
IUPAC Nametetrakis(oxygen(2-));tris(titanium(4+));tetrabenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/4C7H6O2.4O.3Ti/c4*8-7(9)6-4-2-1-3-5-6;;;;;;;/h4*1-5H,(H,8,9);;;;;;;/q;;;;4*-2;3*+4/p-4
InChIKeyJRMODGPGIIQWLA-UHFFFAOYSA-J
XLogP-0.28
TPSA274.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.06
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

cerium(3+) tribenzoate
CID 6452877
benzoate tetrahydrate
CID 18510013
cobalt(3+) tribenzoate
CID 20537733
aluminum dibenzoate
CID 18679092
copper tribenzoate
CID 158096746
ruthenium(4+) tetrabenzoate
CID 173321421
calcium dibenzoate
CID 90470399
cadmium(2+) benzoate
CID 22051861
platinum(4+) tetrabenzoate
CID 173022810
azanium benzoate
CID 15830
triazanium;tribenzoate
CID 161450646
barium(2+) benzoate
CID 22608800

Frequently Asked Questions

What is the IUPAC name of tetrakis(oxygen(2-));tris(titanium(4+));tetrabenzoate?
The IUPAC name of tetrakis(oxygen(2-));tris(titanium(4+));tetrabenzoate (CID 173296038) is tetrakis(oxygen(2-));tris(titanium(4+));tetrabenzoate.
What is the SMILES notation for tetrakis(oxygen(2-));tris(titanium(4+));tetrabenzoate?
The canonical SMILES for tetrakis(oxygen(2-));tris(titanium(4+));tetrabenzoate is O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].
What is the InChIKey of tetrakis(oxygen(2-));tris(titanium(4+));tetrabenzoate?
The InChIKey is JRMODGPGIIQWLA-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H6O2.4O.3Ti/c4*8-7(9)6-4-2-1-3-5-6;;;;;;;/h4*1-5H,(H,8,9);;;;;;;/q;;;;4*-2;3*+4/p-4.
What are the key properties of tetrakis(oxygen(2-));tris(titanium(4+));tetrabenzoate?
tetrakis(oxygen(2-));tris(titanium(4+));tetrabenzoate has a molecular weight of 692.06 g/mol, XLogP of -0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(oxygen(2-));tris(titanium(4+));tetrabenzoate is sourced from PubChem (CID 173296038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).