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

C₂₂H₃₄N₂O₄Ti — CID 139063956

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 Name: Bis(2,2-dimethylpropan-1-olate);bis(pyridin-2-ylmethanolate);titanium(4+)
• PubChem CID: 139063956
• Molecular Formula: C₂₂H₃₄N₂O₄Ti
• Molecular Weight: 438.39 g/mol
• Exact Mass: 438.20
• IUPAC Name: bis(2,2-dimethylpropan-1-olate);bis(pyridin-2-ylmethanolate);titanium(4+)
• SMILES: CC(C)(C)C[O-].CC(C)(C)C[O-].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4]
• InChI: 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
• InChIKey: JUTPBLRCSJFVSO-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 118.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.39
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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).

Sources

• PubChem CID 139063956 — identifiers, structure, computed properties (public domain)

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