5-butylcyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;zirconium(4+);dichloride

C18H26Cl2Zr — CID 159101421

IUPAC5-butylcyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCCCC[c-]1cccc1.Cc1c[c-](C)c(C)c1C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C9H13.2ClH.Zr/c1-6-5-7(2)9(4)8(6)3;1-2-3-6-9-7-4-5-8-9;;;/h5H,1-4H3;4-5,7-8H,2-3,6H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyRWRHUTSPJDROOM-UHFFFAOYSA-L
MW404.54 g/mol
LogP-0.61
Rot. Bonds3

About 5-butylcyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;zirconium(4+);dichloride

5-butylcyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;zirconium(4+);dichloride (PubChem CID 159101421) has the molecular formula C18H26Cl2Zr and a molecular weight of 404.54 g/mol. Its IUPAC name is 5-butylcyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;zirconium(4+);dichloride.

Molecular Properties

Compound Name5-butylcyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;zirconium(4+);dichloride
PubChem CID159101421
Molecular FormulaC18H26Cl2Zr
Molecular Weight404.54 g/mol
Exact Mass402.05
IUPAC Name5-butylcyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCCCC[c-]1cccc1.Cc1c[c-](C)c(C)c1C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C9H13.2ClH.Zr/c1-6-5-7(2)9(4)8(6)3;1-2-3-6-9-7-4-5-8-9;;;/h5H,1-4H3;4-5,7-8H,2-3,6H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyRWRHUTSPJDROOM-UHFFFAOYSA-L
XLogP-0.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 5-0.61
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 5-butylcyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The IUPAC name of 5-butylcyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;zirconium(4+);dichloride (CID 159101421) is 5-butylcyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;zirconium(4+);dichloride.
What is the SMILES notation for 5-butylcyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The canonical SMILES for 5-butylcyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;zirconium(4+);dichloride is CCCC[c-]1cccc1.Cc1c[c-](C)c(C)c1C.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 5-butylcyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The InChIKey is RWRHUTSPJDROOM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H13.2ClH.Zr/c1-6-5-7(2)9(4)8(6)3;1-2-3-6-9-7-4-5-8-9;;;/h5H,1-4H3;4-5,7-8H,2-3,6H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 5-butylcyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
5-butylcyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;zirconium(4+);dichloride has a molecular weight of 404.54 g/mol, XLogP of -0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylcyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;zirconium(4+);dichloride is sourced from PubChem (CID 159101421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).