tetrakis(nonane);phenol;zirconium(4+)

C42H82OZr — CID 88632131

IUPACtetrakis(nonane);phenol;zirconium(4+)
SMILESOc1ccccc1.[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[Zr+4]
InChIInChI=1S/4C9H19.C6H6O.Zr/c4*1-3-5-7-9-8-6-4-2;7-6-4-2-1-3-5-6;/h4*1,3-9H2,2H3;1-5,7H;/q4*-1;;+4
InChIKeyCBJFQADAROVEAF-UHFFFAOYSA-N
MW694.34 g/mol
LogP15.67
Rot. Bonds24

About tetrakis(nonane);phenol;zirconium(4+)

tetrakis(nonane);phenol;zirconium(4+) (PubChem CID 88632131) has the molecular formula C42H82OZr and a molecular weight of 694.34 g/mol. Its IUPAC name is tetrakis(nonane);phenol;zirconium(4+).

Molecular Properties

Compound Nametetrakis(nonane);phenol;zirconium(4+)
PubChem CID88632131
Molecular FormulaC42H82OZr
Molecular Weight694.34 g/mol
Exact Mass692.54
IUPAC Nametetrakis(nonane);phenol;zirconium(4+)
SMILESOc1ccccc1.[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[Zr+4]
InChIInChI=1S/4C9H19.C6H6O.Zr/c4*1-3-5-7-9-8-6-4-2;7-6-4-2-1-3-5-6;/h4*1,3-9H2,2H3;1-5,7H;/q4*-1;;+4
InChIKeyCBJFQADAROVEAF-UHFFFAOYSA-N
XLogP15.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.34
LogP ≤ 515.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(nonane);phenol;zirconium(4+)?
The IUPAC name of tetrakis(nonane);phenol;zirconium(4+) (CID 88632131) is tetrakis(nonane);phenol;zirconium(4+).
What is the SMILES notation for tetrakis(nonane);phenol;zirconium(4+)?
The canonical SMILES for tetrakis(nonane);phenol;zirconium(4+) is Oc1ccccc1.[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[Zr+4].
What is the InChIKey of tetrakis(nonane);phenol;zirconium(4+)?
The InChIKey is CBJFQADAROVEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H19.C6H6O.Zr/c4*1-3-5-7-9-8-6-4-2;7-6-4-2-1-3-5-6;/h4*1,3-9H2,2H3;1-5,7H;/q4*-1;;+4.
What are the key properties of tetrakis(nonane);phenol;zirconium(4+)?
tetrakis(nonane);phenol;zirconium(4+) has a molecular weight of 694.34 g/mol, XLogP of 15.67, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(nonane);phenol;zirconium(4+) is sourced from PubChem (CID 88632131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).