tetrakis(butan-1-olate);tetrakis(propan-2-olate);bis(zirconium(4+))

C28H64O8Zr2 — CID 159358567

IUPACtetrakis(butan-1-olate);tetrakis(propan-2-olate);bis(zirconium(4+))
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].[Zr+4].[Zr+4]
InChIInChI=1S/4C4H9O.4C3H7O.2Zr/c4*1-2-3-4-5;4*1-3(2)4;;/h4*2-4H2,1H3;4*3H,1-2H3;;/q8*-1;2*+4
InChIKeyLIFWFPBHTRNUDL-UHFFFAOYSA-N
MW711.26 g/mol
LogP-0.40
Rot. Bonds8

About tetrakis(butan-1-olate);tetrakis(propan-2-olate);bis(zirconium(4+))

tetrakis(butan-1-olate);tetrakis(propan-2-olate);bis(zirconium(4+)) (PubChem CID 159358567) has the molecular formula C28H64O8Zr2 and a molecular weight of 711.26 g/mol. Its IUPAC name is tetrakis(butan-1-olate);tetrakis(propan-2-olate);bis(zirconium(4+)).

Molecular Properties

Compound Nametetrakis(butan-1-olate);tetrakis(propan-2-olate);bis(zirconium(4+))
PubChem CID159358567
Molecular FormulaC28H64O8Zr2
Molecular Weight711.26 g/mol
Exact Mass708.27
IUPAC Nametetrakis(butan-1-olate);tetrakis(propan-2-olate);bis(zirconium(4+))
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].[Zr+4].[Zr+4]
InChIInChI=1S/4C4H9O.4C3H7O.2Zr/c4*1-2-3-4-5;4*1-3(2)4;;/h4*2-4H2,1H3;4*3H,1-2H3;;/q8*-1;2*+4
InChIKeyLIFWFPBHTRNUDL-UHFFFAOYSA-N
XLogP-0.40
TPSA184.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.26
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 22242269
CID 22242269
tris(butan-1-olate);niobium(3+)
CID 161059025
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CID 155673085
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Frequently Asked Questions

What is the IUPAC name of tetrakis(butan-1-olate);tetrakis(propan-2-olate);bis(zirconium(4+))?
The IUPAC name of tetrakis(butan-1-olate);tetrakis(propan-2-olate);bis(zirconium(4+)) (CID 159358567) is tetrakis(butan-1-olate);tetrakis(propan-2-olate);bis(zirconium(4+)).
What is the SMILES notation for tetrakis(butan-1-olate);tetrakis(propan-2-olate);bis(zirconium(4+))?
The canonical SMILES for tetrakis(butan-1-olate);tetrakis(propan-2-olate);bis(zirconium(4+)) is CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].[Zr+4].[Zr+4].
What is the InChIKey of tetrakis(butan-1-olate);tetrakis(propan-2-olate);bis(zirconium(4+))?
The InChIKey is LIFWFPBHTRNUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C4H9O.4C3H7O.2Zr/c4*1-2-3-4-5;4*1-3(2)4;;/h4*2-4H2,1H3;4*3H,1-2H3;;/q8*-1;2*+4.
What are the key properties of tetrakis(butan-1-olate);tetrakis(propan-2-olate);bis(zirconium(4+))?
tetrakis(butan-1-olate);tetrakis(propan-2-olate);bis(zirconium(4+)) has a molecular weight of 711.26 g/mol, XLogP of -0.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(butan-1-olate);tetrakis(propan-2-olate);bis(zirconium(4+)) is sourced from PubChem (CID 159358567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).