icosakis(2-methylpropan-2-olate);(oxygen(2-));(titanium(4+));toluene;dodecaacetate

C118H232O84Ti28 — CID 139114774

IUPACicosakis(2-methylpropan-2-olate);(oxygen(2-));(titanium(4+));toluene;dodecaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].Cc1ccccc1.Cc1ccccc1.[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/2C7H8.20C4H9O.12C2H4O2.40O.28Ti/c2*1-7-5-3-2-4-6-7;20*1-4(2,3)5;12*1-2(3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*2-6H,1H3;20*1-3H3;12*1H3,(H,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;20*-1;;;;;;;;;;;;;40*-2;28*+4/p-12
InChIKeyLHVUHSSUPAFPIM-UHFFFAOYSA-B
MW4335.35 g/mol
LogP-12.85
Rot. Bonds

About icosakis(2-methylpropan-2-olate);(oxygen(2-));(titanium(4+));toluene;dodecaacetate

icosakis(2-methylpropan-2-olate);(oxygen(2-));(titanium(4+));toluene;dodecaacetate (PubChem CID 139114774) has the molecular formula C118H232O84Ti28 and a molecular weight of 4335.35 g/mol. Its IUPAC name is icosakis(2-methylpropan-2-olate);(oxygen(2-));(titanium(4+));toluene;dodecaacetate.

Molecular Properties

Compound Nameicosakis(2-methylpropan-2-olate);(oxygen(2-));(titanium(4+));toluene;dodecaacetate
PubChem CID139114774
Molecular FormulaC118H232O84Ti28
Molecular Weight4335.35 g/mol
Exact Mass4335.93
IUPAC Nameicosakis(2-methylpropan-2-olate);(oxygen(2-));(titanium(4+));toluene;dodecaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].Cc1ccccc1.Cc1ccccc1.[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/2C7H8.20C4H9O.12C2H4O2.40O.28Ti/c2*1-7-5-3-2-4-6-7;20*1-4(2,3)5;12*1-2(3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*2-6H,1H3;20*1-3H3;12*1H3,(H,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;20*-1;;;;;;;;;;;;;40*-2;28*+4/p-12
InChIKeyLHVUHSSUPAFPIM-UHFFFAOYSA-B
XLogP-12.85
TPSA2082.76 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds
Heavy Atoms230
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004335.35
LogP ≤ 5-12.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

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Frequently Asked Questions

What is the IUPAC name of icosakis(2-methylpropan-2-olate);(oxygen(2-));(titanium(4+));toluene;dodecaacetate?
The IUPAC name of icosakis(2-methylpropan-2-olate);(oxygen(2-));(titanium(4+));toluene;dodecaacetate (CID 139114774) is icosakis(2-methylpropan-2-olate);(oxygen(2-));(titanium(4+));toluene;dodecaacetate.
What is the SMILES notation for icosakis(2-methylpropan-2-olate);(oxygen(2-));(titanium(4+));toluene;dodecaacetate?
The canonical SMILES for icosakis(2-methylpropan-2-olate);(oxygen(2-));(titanium(4+));toluene;dodecaacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].Cc1ccccc1.Cc1ccccc1.[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].
What is the InChIKey of icosakis(2-methylpropan-2-olate);(oxygen(2-));(titanium(4+));toluene;dodecaacetate?
The InChIKey is LHVUHSSUPAFPIM-UHFFFAOYSA-B. The full InChI is InChI=1S/2C7H8.20C4H9O.12C2H4O2.40O.28Ti/c2*1-7-5-3-2-4-6-7;20*1-4(2,3)5;12*1-2(3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*2-6H,1H3;20*1-3H3;12*1H3,(H,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;20*-1;;;;;;;;;;;;;40*-2;28*+4/p-12.
What are the key properties of icosakis(2-methylpropan-2-olate);(oxygen(2-));(titanium(4+));toluene;dodecaacetate?
icosakis(2-methylpropan-2-olate);(oxygen(2-));(titanium(4+));toluene;dodecaacetate has a molecular weight of 4335.35 g/mol, XLogP of -12.85, 0 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for icosakis(2-methylpropan-2-olate);(oxygen(2-));(titanium(4+));toluene;dodecaacetate is sourced from PubChem (CID 139114774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).