octakis(propan-2-olate);bis(zirconium(4+))

C24H56O8Zr2 — CID 15813127

IUPACoctakis(propan-2-olate);bis(zirconium(4+))
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Zr+4].[Zr+4]
InChIInChI=1S/8C3H7O.2Zr/c8*1-3(2)4;;/h8*3H,1-2H3;;/q8*-1;2*+4
InChIKeyZNVDVVZLRGAHPU-UHFFFAOYSA-N
MW655.15 g/mol
LogP-1.96
Rot. Bonds

About octakis(propan-2-olate);bis(zirconium(4+))

octakis(propan-2-olate);bis(zirconium(4+)) (PubChem CID 15813127) has the molecular formula C24H56O8Zr2 and a molecular weight of 655.15 g/mol. Its IUPAC name is octakis(propan-2-olate);bis(zirconium(4+)).

Molecular Properties

Compound Nameoctakis(propan-2-olate);bis(zirconium(4+))
PubChem CID15813127
Molecular FormulaC24H56O8Zr2
Molecular Weight655.15 g/mol
Exact Mass652.21
IUPAC Nameoctakis(propan-2-olate);bis(zirconium(4+))
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Zr+4].[Zr+4]
InChIInChI=1S/8C3H7O.2Zr/c8*1-3(2)4;;/h8*3H,1-2H3;;/q8*-1;2*+4
InChIKeyZNVDVVZLRGAHPU-UHFFFAOYSA-N
XLogP-1.96
TPSA184.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.15
LogP ≤ 5-1.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of octakis(propan-2-olate);bis(zirconium(4+))?
The IUPAC name of octakis(propan-2-olate);bis(zirconium(4+)) (CID 15813127) is octakis(propan-2-olate);bis(zirconium(4+)).
What is the SMILES notation for octakis(propan-2-olate);bis(zirconium(4+))?
The canonical SMILES for octakis(propan-2-olate);bis(zirconium(4+)) is CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Zr+4].[Zr+4].
What is the InChIKey of octakis(propan-2-olate);bis(zirconium(4+))?
The InChIKey is ZNVDVVZLRGAHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/8C3H7O.2Zr/c8*1-3(2)4;;/h8*3H,1-2H3;;/q8*-1;2*+4.
What are the key properties of octakis(propan-2-olate);bis(zirconium(4+))?
octakis(propan-2-olate);bis(zirconium(4+)) has a molecular weight of 655.15 g/mol, XLogP of -1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(propan-2-olate);bis(zirconium(4+)) is sourced from PubChem (CID 15813127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).