tetrakis(adamantane-1-carboxylate);zirconium(4+)

C44H60O8Zr — CID 173130566

IUPACtetrakis(adamantane-1-carboxylate);zirconium(4+)
SMILESO=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.[Zr+4]
InChIInChI=1S/4C11H16O2.Zr/c4*12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;/h4*7-9H,1-6H2,(H,12,13);/q;;;;+4/p-4
InChIKeyYUVCUIZFEDCMFV-UHFFFAOYSA-J
MW808.18 g/mol
LogP3.81
Rot. Bonds4

About tetrakis(adamantane-1-carboxylate);zirconium(4+)

tetrakis(adamantane-1-carboxylate);zirconium(4+) (PubChem CID 173130566) has the molecular formula C44H60O8Zr and a molecular weight of 808.18 g/mol. Its IUPAC name is tetrakis(adamantane-1-carboxylate);zirconium(4+).

Molecular Properties

Compound Nametetrakis(adamantane-1-carboxylate);zirconium(4+)
PubChem CID173130566
Molecular FormulaC44H60O8Zr
Molecular Weight808.18 g/mol
Exact Mass806.33
IUPAC Nametetrakis(adamantane-1-carboxylate);zirconium(4+)
SMILESO=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.[Zr+4]
InChIInChI=1S/4C11H16O2.Zr/c4*12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;/h4*7-9H,1-6H2,(H,12,13);/q;;;;+4/p-4
InChIKeyYUVCUIZFEDCMFV-UHFFFAOYSA-J
XLogP3.81
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500808.18
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate
CID 3417416
(5R,7R)-3-acetyloxyadamantane-1-carboxylate
CID 23308485
1-(adamantane-1-carbonylamino)cyclohexane-1-carboxylate
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acetic acid;adamantane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tetrakis(adamantane-1-carboxylate);zirconium(4+)?
The IUPAC name of tetrakis(adamantane-1-carboxylate);zirconium(4+) (CID 173130566) is tetrakis(adamantane-1-carboxylate);zirconium(4+).
What is the SMILES notation for tetrakis(adamantane-1-carboxylate);zirconium(4+)?
The canonical SMILES for tetrakis(adamantane-1-carboxylate);zirconium(4+) is O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.[Zr+4].
What is the InChIKey of tetrakis(adamantane-1-carboxylate);zirconium(4+)?
The InChIKey is YUVCUIZFEDCMFV-UHFFFAOYSA-J. The full InChI is InChI=1S/4C11H16O2.Zr/c4*12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;/h4*7-9H,1-6H2,(H,12,13);/q;;;;+4/p-4.
What are the key properties of tetrakis(adamantane-1-carboxylate);zirconium(4+)?
tetrakis(adamantane-1-carboxylate);zirconium(4+) has a molecular weight of 808.18 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(adamantane-1-carboxylate);zirconium(4+) is sourced from PubChem (CID 173130566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).