Hexakis(2,2-dimethylpropan-1-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(titanium(4+))

C₆₀H₈₄N₆O₁₂Ti₃ — CID 139041560

About Hexakis(2,2-dimethylpropan-1-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(titanium(4+))

Hexakis(2,2-dimethylpropan-1-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(titanium(4+)) (PubChem CID 139041560) has the molecular formula C₆₀H₈₄N₆O₁₂Ti₃ and a molecular weight of 1224.96 g/mol. Its IUPAC name is hexakis(2,2-dimethylpropan-1-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(titanium(4+)).

Molecular Properties

• Compound Name: Hexakis(2,2-dimethylpropan-1-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(titanium(4+))
• PubChem CID: 139041560
• Molecular Formula: C₆₀H₈₄N₆O₁₂Ti₃
• Molecular Weight: 1224.96 g/mol
• Exact Mass: 1224.46
• IUPAC Name: hexakis(2,2-dimethylpropan-1-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(titanium(4+))
• SMILES: CC(C)(C)C[O-].CC(C)(C)C[O-].CC(C)(C)C[O-].CC(C)(C)C[O-].CC(C)(C)C[O-].CC(C)(C)C[O-].[O-]c1cccnc1-c1ncccc1[O-].[O-]c1cccnc1-c1ncccc1[O-].[O-]c1cccnc1-c1ncccc1[O-].[Ti+4].[Ti+4].[Ti+4]
• InChI: InChI=1S/3C10H8N2O2.6C5H11O.3Ti/c3*13-7-3-1-5-11-9(7)10-8(14)4-2-6-12-10;6*1-5(2,3)4-6;;;/h3*1-6,13-14H;6*4H2,1-3H3;;;/q;;;6*-1;3*+4/p-6
• InChIKey: NZDGUOIRELCRGQ-UHFFFAOYSA-H
• XLogP: 3.22
• TPSA: 354.06 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 3
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1224.96
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of Hexakis(2,2-dimethylpropan-1-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(titanium(4+))?

The IUPAC name of Hexakis(2,2-dimethylpropan-1-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(titanium(4+)) (CID 139041560) is hexakis(2,2-dimethylpropan-1-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(titanium(4+)).

What is the SMILES notation for Hexakis(2,2-dimethylpropan-1-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(titanium(4+))?

The canonical SMILES for Hexakis(2,2-dimethylpropan-1-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(titanium(4+)) is CC(C)(C)C[O-].CC(C)(C)C[O-].CC(C)(C)C[O-].CC(C)(C)C[O-].CC(C)(C)C[O-].CC(C)(C)C[O-].[O-]c1cccnc1-c1ncccc1[O-].[O-]c1cccnc1-c1ncccc1[O-].[O-]c1cccnc1-c1ncccc1[O-].[Ti+4].[Ti+4].[Ti+4].

What is the InChIKey of Hexakis(2,2-dimethylpropan-1-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(titanium(4+))?

The InChIKey is NZDGUOIRELCRGQ-UHFFFAOYSA-H. The full InChI is InChI=1S/3C10H8N2O2.6C5H11O.3Ti/c3*13-7-3-1-5-11-9(7)10-8(14)4-2-6-12-10;6*1-5(2,3)4-6;;;/h3*1-6,13-14H;6*4H2,1-3H3;;;/q;;;6*-1;3*+4/p-6.

What are the key properties of Hexakis(2,2-dimethylpropan-1-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(titanium(4+))?

Hexakis(2,2-dimethylpropan-1-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(titanium(4+)) has a molecular weight of 1224.96 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for Hexakis(2,2-dimethylpropan-1-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(titanium(4+)) is sourced from PubChem (CID 139041560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139041560 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.