bis(2,2-dimethylpropan-1-olate);bis(pyridin-2-ylmethanolate);titanium(4+)

C22H34N2O4Ti — CID 139063956

IUPACbis(2,2-dimethylpropan-1-olate);bis(pyridin-2-ylmethanolate);titanium(4+)
SMILESCC(C)(C)C[O-].CC(C)(C)C[O-].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4]
InChIInChI=1S/2C6H6NO.2C5H11O.Ti/c2*8-5-6-3-1-2-4-7-6;2*1-5(2,3)4-6;/h2*1-4H,5H2;2*4H2,1-3H3;/q4*-1;+4
InChIKeyJUTPBLRCSJFVSO-UHFFFAOYSA-N
MW438.39 g/mol
LogP0.67
Rot. Bonds2

About bis(2,2-dimethylpropan-1-olate);bis(pyridin-2-ylmethanolate);titanium(4+)

bis(2,2-dimethylpropan-1-olate);bis(pyridin-2-ylmethanolate);titanium(4+) (PubChem CID 139063956) has the molecular formula C22H34N2O4Ti and a molecular weight of 438.39 g/mol. Its IUPAC name is bis(2,2-dimethylpropan-1-olate);bis(pyridin-2-ylmethanolate);titanium(4+).

Molecular Properties

Compound Namebis(2,2-dimethylpropan-1-olate);bis(pyridin-2-ylmethanolate);titanium(4+)
PubChem CID139063956
Molecular FormulaC22H34N2O4Ti
Molecular Weight438.39 g/mol
Exact Mass438.20
IUPAC Namebis(2,2-dimethylpropan-1-olate);bis(pyridin-2-ylmethanolate);titanium(4+)
SMILESCC(C)(C)C[O-].CC(C)(C)C[O-].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4]
InChIInChI=1S/2C6H6NO.2C5H11O.Ti/c2*8-5-6-3-1-2-4-7-6;2*1-5(2,3)4-6;/h2*1-4H,5H2;2*4H2,1-3H3;/q4*-1;+4
InChIKeyJUTPBLRCSJFVSO-UHFFFAOYSA-N
XLogP0.67
TPSA118.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropan-1-olate);bis(pyridin-2-ylmethanolate);titanium(4+)?
The IUPAC name of bis(2,2-dimethylpropan-1-olate);bis(pyridin-2-ylmethanolate);titanium(4+) (CID 139063956) is bis(2,2-dimethylpropan-1-olate);bis(pyridin-2-ylmethanolate);titanium(4+).
What is the SMILES notation for bis(2,2-dimethylpropan-1-olate);bis(pyridin-2-ylmethanolate);titanium(4+)?
The canonical SMILES for bis(2,2-dimethylpropan-1-olate);bis(pyridin-2-ylmethanolate);titanium(4+) is CC(C)(C)C[O-].CC(C)(C)C[O-].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4].
What is the InChIKey of bis(2,2-dimethylpropan-1-olate);bis(pyridin-2-ylmethanolate);titanium(4+)?
The InChIKey is JUTPBLRCSJFVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6NO.2C5H11O.Ti/c2*8-5-6-3-1-2-4-7-6;2*1-5(2,3)4-6;/h2*1-4H,5H2;2*4H2,1-3H3;/q4*-1;+4.
What are the key properties of bis(2,2-dimethylpropan-1-olate);bis(pyridin-2-ylmethanolate);titanium(4+)?
bis(2,2-dimethylpropan-1-olate);bis(pyridin-2-ylmethanolate);titanium(4+) has a molecular weight of 438.39 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpropan-1-olate);bis(pyridin-2-ylmethanolate);titanium(4+) is sourced from PubChem (CID 139063956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).