bis(2,5-dibutylcyclopenta-1,3-diene);zirconium(2+)

C26H42Zr — CID 154068385

IUPACbis(2,5-dibutylcyclopenta-1,3-diene);zirconium(2+)
SMILESCCCCc1cc[c-](CCCC)c1.CCCCc1cc[c-](CCCC)c1.[Zr+2]
InChIInChI=1S/2C13H21.Zr/c2*1-3-5-7-12-9-10-13(11-12)8-6-4-2;/h2*9-11H,3-8H2,1-2H3;/q2*-1;+2
InChIKeyDBKBDSUUKSPOQF-UHFFFAOYSA-N
MW445.85 g/mol
LogP8.18
Rot. Bonds12

About bis(2,5-dibutylcyclopenta-1,3-diene);zirconium(2+)

bis(2,5-dibutylcyclopenta-1,3-diene);zirconium(2+) (PubChem CID 154068385) has the molecular formula C26H42Zr and a molecular weight of 445.85 g/mol. Its IUPAC name is bis(2,5-dibutylcyclopenta-1,3-diene);zirconium(2+).

Molecular Properties

Compound Namebis(2,5-dibutylcyclopenta-1,3-diene);zirconium(2+)
PubChem CID154068385
Molecular FormulaC26H42Zr
Molecular Weight445.85 g/mol
Exact Mass444.23
IUPAC Namebis(2,5-dibutylcyclopenta-1,3-diene);zirconium(2+)
SMILESCCCCc1cc[c-](CCCC)c1.CCCCc1cc[c-](CCCC)c1.[Zr+2]
InChIInChI=1S/2C13H21.Zr/c2*1-3-5-7-12-9-10-13(11-12)8-6-4-2;/h2*9-11H,3-8H2,1-2H3;/q2*-1;+2
InChIKeyDBKBDSUUKSPOQF-UHFFFAOYSA-N
XLogP8.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.85
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(2,5-dibutylcyclopenta-1,3-diene);zirconium(2+)?
The IUPAC name of bis(2,5-dibutylcyclopenta-1,3-diene);zirconium(2+) (CID 154068385) is bis(2,5-dibutylcyclopenta-1,3-diene);zirconium(2+).
What is the SMILES notation for bis(2,5-dibutylcyclopenta-1,3-diene);zirconium(2+)?
The canonical SMILES for bis(2,5-dibutylcyclopenta-1,3-diene);zirconium(2+) is CCCCc1cc[c-](CCCC)c1.CCCCc1cc[c-](CCCC)c1.[Zr+2].
What is the InChIKey of bis(2,5-dibutylcyclopenta-1,3-diene);zirconium(2+)?
The InChIKey is DBKBDSUUKSPOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H21.Zr/c2*1-3-5-7-12-9-10-13(11-12)8-6-4-2;/h2*9-11H,3-8H2,1-2H3;/q2*-1;+2.
What are the key properties of bis(2,5-dibutylcyclopenta-1,3-diene);zirconium(2+)?
bis(2,5-dibutylcyclopenta-1,3-diene);zirconium(2+) has a molecular weight of 445.85 g/mol, XLogP of 8.18, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dibutylcyclopenta-1,3-diene);zirconium(2+) is sourced from PubChem (CID 154068385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).