oxygen(2-);octakis(propan-2-olate);tris(titanium(4+));dibenzoate

C38H66O13Ti3 — CID 139175137

IUPACoxygen(2-);octakis(propan-2-olate);tris(titanium(4+));dibenzoate
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[O-2].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/2C7H6O2.8C3H7O.O.3Ti/c2*8-7(9)6-4-2-1-3-5-6;8*1-3(2)4;;;;/h2*1-5H,(H,8,9);8*3H,1-2H3;;;;/q;;8*-1;-2;3*+4/p-2
InChIKeyWEKDDLZJWGFBJE-UHFFFAOYSA-L
MW874.53 g/mol
LogP-1.99
Rot. Bonds2

About oxygen(2-);octakis(propan-2-olate);tris(titanium(4+));dibenzoate

oxygen(2-);octakis(propan-2-olate);tris(titanium(4+));dibenzoate (PubChem CID 139175137) has the molecular formula C38H66O13Ti3 and a molecular weight of 874.53 g/mol. Its IUPAC name is oxygen(2-);octakis(propan-2-olate);tris(titanium(4+));dibenzoate.

Molecular Properties

Compound Nameoxygen(2-);octakis(propan-2-olate);tris(titanium(4+));dibenzoate
PubChem CID139175137
Molecular FormulaC38H66O13Ti3
Molecular Weight874.53 g/mol
Exact Mass874.29
IUPAC Nameoxygen(2-);octakis(propan-2-olate);tris(titanium(4+));dibenzoate
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[O-2].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/2C7H6O2.8C3H7O.O.3Ti/c2*8-7(9)6-4-2-1-3-5-6;8*1-3(2)4;;;;/h2*1-5H,(H,8,9);8*3H,1-2H3;;;;/q;;8*-1;-2;3*+4/p-2
InChIKeyWEKDDLZJWGFBJE-UHFFFAOYSA-L
XLogP-1.99
TPSA293.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.53
LogP ≤ 5-1.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

Aluminum;propan-2-olate;dibenzoate
CID 22607062
Bis(benzoato-O)(2-propanolato)aluminium
CID 140325958
Tetrakis(manganese(3+));methanol;bis(oxygen(2-));octabenzoate
CID 139129691
manganese;tris(manganese(3+));tris((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);tris(oxygen(2-));tetraacetate
CID 139134052
bis(2-ethyl-2-(oxidomethyl)propane-1,3-diolate);bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(vanadium);bis(vanadium(4+));dibenzoate
CID 139138901
Decakis(4-tert-butylbenzoate);hexakis(oxygen(2-));bis(propan-2-olate);hexakis(titanium(4+))
CID 139141933
Hexakis(naphthalene-1-carboxylate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+))
CID 139170860
Disodium;bis(holmium(3+));octabenzoate
CID 139181441
Disodium;bis(dysprosium(3+));octabenzoate
CID 139181442
potassium;europium(3+);tris((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);benzoate
CID 168349547
5-Benzoylperoxyheptan-2-yl benzenecarboperoxoate
CID 17995350
Benzoyl benzenecarboperoxoate;dodecanoyl dodecaneperoxoate
CID 18177593

Frequently Asked Questions

What is the IUPAC name of oxygen(2-);octakis(propan-2-olate);tris(titanium(4+));dibenzoate?
The IUPAC name of oxygen(2-);octakis(propan-2-olate);tris(titanium(4+));dibenzoate (CID 139175137) is oxygen(2-);octakis(propan-2-olate);tris(titanium(4+));dibenzoate.
What is the SMILES notation for oxygen(2-);octakis(propan-2-olate);tris(titanium(4+));dibenzoate?
The canonical SMILES for oxygen(2-);octakis(propan-2-olate);tris(titanium(4+));dibenzoate is CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[O-2].[Ti+4].[Ti+4].[Ti+4].
What is the InChIKey of oxygen(2-);octakis(propan-2-olate);tris(titanium(4+));dibenzoate?
The InChIKey is WEKDDLZJWGFBJE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H6O2.8C3H7O.O.3Ti/c2*8-7(9)6-4-2-1-3-5-6;8*1-3(2)4;;;;/h2*1-5H,(H,8,9);8*3H,1-2H3;;;;/q;;8*-1;-2;3*+4/p-2.
What are the key properties of oxygen(2-);octakis(propan-2-olate);tris(titanium(4+));dibenzoate?
oxygen(2-);octakis(propan-2-olate);tris(titanium(4+));dibenzoate has a molecular weight of 874.53 g/mol, XLogP of -1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for oxygen(2-);octakis(propan-2-olate);tris(titanium(4+));dibenzoate is sourced from PubChem (CID 139175137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).