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

C60H84N6O12Ti3 — CID 139041560

IUPAChexakis(2,2-dimethylpropan-1-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(titanium(4+))
SMILESCC(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]
InChIInChI=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
InChIKeyNZDGUOIRELCRGQ-UHFFFAOYSA-H
MW1224.96 g/mol
LogP3.22
Rot. Bonds3

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 Namehexakis(2,2-dimethylpropan-1-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(titanium(4+))
PubChem CID139041560
Molecular FormulaC60H84N6O12Ti3
Molecular Weight1224.96 g/mol
Exact Mass1224.46
IUPAC Namehexakis(2,2-dimethylpropan-1-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(titanium(4+))
SMILESCC(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]
InChIInChI=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
InChIKeyNZDGUOIRELCRGQ-UHFFFAOYSA-H
XLogP3.22
TPSA354.06 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds3
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001224.96
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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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).