benzene;tris(2-methylpropan-1-olate);titanium(4+)

C18H32O3Ti — CID 162265312

IUPACbenzene;tris(2-methylpropan-1-olate);titanium(4+)
SMILESCC(C)C[O-].CC(C)C[O-].CC(C)C[O-].[Ti+4].[c-]1ccccc1
InChIInChI=1S/C6H5.3C4H9O.Ti/c1-2-4-6-5-3-1;3*1-4(2)3-5;/h1-5H;3*4H,3H2,1-2H3;/q4*-1;+4
InChIKeyJBKFPFBYVHLONG-UHFFFAOYSA-N
MW344.32 g/mol
LogP1.49
Rot. Bonds3

About benzene;tris(2-methylpropan-1-olate);titanium(4+)

benzene;tris(2-methylpropan-1-olate);titanium(4+) (PubChem CID 162265312) has the molecular formula C18H32O3Ti and a molecular weight of 344.32 g/mol. Its IUPAC name is benzene;tris(2-methylpropan-1-olate);titanium(4+).

Molecular Properties

Compound Namebenzene;tris(2-methylpropan-1-olate);titanium(4+)
PubChem CID162265312
Molecular FormulaC18H32O3Ti
Molecular Weight344.32 g/mol
Exact Mass344.18
IUPAC Namebenzene;tris(2-methylpropan-1-olate);titanium(4+)
SMILESCC(C)C[O-].CC(C)C[O-].CC(C)C[O-].[Ti+4].[c-]1ccccc1
InChIInChI=1S/C6H5.3C4H9O.Ti/c1-2-4-6-5-3-1;3*1-4(2)3-5;/h1-5H;3*4H,3H2,1-2H3;/q4*-1;+4
InChIKeyJBKFPFBYVHLONG-UHFFFAOYSA-N
XLogP1.49
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene;tris(2-methylpropan-1-olate);titanium(4+)?
The IUPAC name of benzene;tris(2-methylpropan-1-olate);titanium(4+) (CID 162265312) is benzene;tris(2-methylpropan-1-olate);titanium(4+).
What is the SMILES notation for benzene;tris(2-methylpropan-1-olate);titanium(4+)?
The canonical SMILES for benzene;tris(2-methylpropan-1-olate);titanium(4+) is CC(C)C[O-].CC(C)C[O-].CC(C)C[O-].[Ti+4].[c-]1ccccc1.
What is the InChIKey of benzene;tris(2-methylpropan-1-olate);titanium(4+)?
The InChIKey is JBKFPFBYVHLONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5.3C4H9O.Ti/c1-2-4-6-5-3-1;3*1-4(2)3-5;/h1-5H;3*4H,3H2,1-2H3;/q4*-1;+4.
What are the key properties of benzene;tris(2-methylpropan-1-olate);titanium(4+)?
benzene;tris(2-methylpropan-1-olate);titanium(4+) has a molecular weight of 344.32 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;tris(2-methylpropan-1-olate);titanium(4+) is sourced from PubChem (CID 162265312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).