1,3-dibutyl-2-methylcyclopenta-1,3-diene;zirconium(3+);dichloride

C14H23Cl2Zr — CID 18431331

IUPAC1,3-dibutyl-2-methylcyclopenta-1,3-diene;zirconium(3+);dichloride
SMILESCCCCC1=[C-]CC(CCCC)=C1C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C14H23.2ClH.Zr/c1-4-6-8-13-10-11-14(12(13)3)9-7-5-2;;;/h4-10H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyAOGZSSAWLBWFQI-UHFFFAOYSA-L
MW353.47 g/mol
LogP-1.18
Rot. Bonds6

About 1,3-dibutyl-2-methylcyclopenta-1,3-diene;zirconium(3+);dichloride

1,3-dibutyl-2-methylcyclopenta-1,3-diene;zirconium(3+);dichloride (PubChem CID 18431331) has the molecular formula C14H23Cl2Zr and a molecular weight of 353.47 g/mol. Its IUPAC name is 1,3-dibutyl-2-methylcyclopenta-1,3-diene;zirconium(3+);dichloride.

Molecular Properties

Compound Name1,3-dibutyl-2-methylcyclopenta-1,3-diene;zirconium(3+);dichloride
PubChem CID18431331
Molecular FormulaC14H23Cl2Zr
Molecular Weight353.47 g/mol
Exact Mass351.02
IUPAC Name1,3-dibutyl-2-methylcyclopenta-1,3-diene;zirconium(3+);dichloride
SMILESCCCCC1=[C-]CC(CCCC)=C1C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C14H23.2ClH.Zr/c1-4-6-8-13-10-11-14(12(13)3)9-7-5-2;;;/h4-10H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyAOGZSSAWLBWFQI-UHFFFAOYSA-L
XLogP-1.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 5-1.18
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-2-methylcyclopenta-1,3-diene;zirconium(3+);dichloride?
The IUPAC name of 1,3-dibutyl-2-methylcyclopenta-1,3-diene;zirconium(3+);dichloride (CID 18431331) is 1,3-dibutyl-2-methylcyclopenta-1,3-diene;zirconium(3+);dichloride.
What is the SMILES notation for 1,3-dibutyl-2-methylcyclopenta-1,3-diene;zirconium(3+);dichloride?
The canonical SMILES for 1,3-dibutyl-2-methylcyclopenta-1,3-diene;zirconium(3+);dichloride is CCCCC1=[C-]CC(CCCC)=C1C.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 1,3-dibutyl-2-methylcyclopenta-1,3-diene;zirconium(3+);dichloride?
The InChIKey is AOGZSSAWLBWFQI-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H23.2ClH.Zr/c1-4-6-8-13-10-11-14(12(13)3)9-7-5-2;;;/h4-10H2,1-3H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 1,3-dibutyl-2-methylcyclopenta-1,3-diene;zirconium(3+);dichloride?
1,3-dibutyl-2-methylcyclopenta-1,3-diene;zirconium(3+);dichloride has a molecular weight of 353.47 g/mol, XLogP of -1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-2-methylcyclopenta-1,3-diene;zirconium(3+);dichloride is sourced from PubChem (CID 18431331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).