hexakis(2-methylpropan-2-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(zirconium(4+))

C54H72N6O12Zr3 — CID 139041561

IUPAChexakis(2-methylpropan-2-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(zirconium(4+))
SMILESCC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].[O-]c1cccnc1-c1ncccc1[O-].[O-]c1cccnc1-c1ncccc1[O-].[O-]c1cccnc1-c1ncccc1[O-].[Zr+4].[Zr+4].[Zr+4]
InChIInChI=1S/3C10H8N2O2.6C4H9O.3Zr/c3*13-7-3-1-5-11-9(7)10-8(14)4-2-6-12-10;6*1-4(2,3)5;;;/h3*1-6,13-14H;6*1-3H3;;;/q;;;6*-1;3*+4/p-6
InChIKeyZDOFYBDYFYGNAZ-UHFFFAOYSA-H
MW1270.87 g/mol
LogP1.74
Rot. Bonds3

About hexakis(2-methylpropan-2-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(zirconium(4+))

hexakis(2-methylpropan-2-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(zirconium(4+)) (PubChem CID 139041561) has the molecular formula C54H72N6O12Zr3 and a molecular weight of 1270.87 g/mol. Its IUPAC name is hexakis(2-methylpropan-2-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(zirconium(4+)).

Molecular Properties

Compound Namehexakis(2-methylpropan-2-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(zirconium(4+))
PubChem CID139041561
Molecular FormulaC54H72N6O12Zr3
Molecular Weight1270.87 g/mol
Exact Mass1266.23
IUPAC Namehexakis(2-methylpropan-2-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(zirconium(4+))
SMILESCC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].[O-]c1cccnc1-c1ncccc1[O-].[O-]c1cccnc1-c1ncccc1[O-].[O-]c1cccnc1-c1ncccc1[O-].[Zr+4].[Zr+4].[Zr+4]
InChIInChI=1S/3C10H8N2O2.6C4H9O.3Zr/c3*13-7-3-1-5-11-9(7)10-8(14)4-2-6-12-10;6*1-4(2,3)5;;;/h3*1-6,13-14H;6*1-3H3;;;/q;;;6*-1;3*+4/p-6
InChIKeyZDOFYBDYFYGNAZ-UHFFFAOYSA-H
XLogP1.74
TPSA354.06 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds3
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001270.87
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of hexakis(2-methylpropan-2-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(zirconium(4+))?
The IUPAC name of hexakis(2-methylpropan-2-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(zirconium(4+)) (CID 139041561) is hexakis(2-methylpropan-2-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(zirconium(4+)).
What is the SMILES notation for hexakis(2-methylpropan-2-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(zirconium(4+))?
The canonical SMILES for hexakis(2-methylpropan-2-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(zirconium(4+)) is CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].[O-]c1cccnc1-c1ncccc1[O-].[O-]c1cccnc1-c1ncccc1[O-].[O-]c1cccnc1-c1ncccc1[O-].[Zr+4].[Zr+4].[Zr+4].
What is the InChIKey of hexakis(2-methylpropan-2-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(zirconium(4+))?
The InChIKey is ZDOFYBDYFYGNAZ-UHFFFAOYSA-H. The full InChI is InChI=1S/3C10H8N2O2.6C4H9O.3Zr/c3*13-7-3-1-5-11-9(7)10-8(14)4-2-6-12-10;6*1-4(2,3)5;;;/h3*1-6,13-14H;6*1-3H3;;;/q;;;6*-1;3*+4/p-6.
What are the key properties of hexakis(2-methylpropan-2-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(zirconium(4+))?
hexakis(2-methylpropan-2-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(zirconium(4+)) has a molecular weight of 1270.87 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2-methylpropan-2-olate);tris(2-(3-oxido-2-pyridinyl)pyridin-3-olate);tris(zirconium(4+)) is sourced from PubChem (CID 139041561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).