3-(3-cyclopenta-1,3-dien-1-ylbutyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;zirconium(3+);dichloride

C18H25Cl2Zr — CID 87242235

IUPAC3-(3-cyclopenta-1,3-dien-1-ylbutyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;zirconium(3+);dichloride
SMILESCC1=C(C)C(C)(C)[C-]=C1CCC(C)C1=CC=CC1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C18H25.2ClH.Zr/c1-13(16-8-6-7-9-16)10-11-17-12-18(4,5)15(3)14(17)2;;;/h6-8,13H,9-11H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyARERCVFJVJITRS-UHFFFAOYSA-L
MW403.53 g/mol
LogP-0.60
Rot. Bonds4

About 3-(3-cyclopenta-1,3-dien-1-ylbutyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;zirconium(3+);dichloride

3-(3-cyclopenta-1,3-dien-1-ylbutyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;zirconium(3+);dichloride (PubChem CID 87242235) has the molecular formula C18H25Cl2Zr and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-(3-cyclopenta-1,3-dien-1-ylbutyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;zirconium(3+);dichloride.

Molecular Properties

Compound Name3-(3-cyclopenta-1,3-dien-1-ylbutyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;zirconium(3+);dichloride
PubChem CID87242235
Molecular FormulaC18H25Cl2Zr
Molecular Weight403.53 g/mol
Exact Mass401.04
IUPAC Name3-(3-cyclopenta-1,3-dien-1-ylbutyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;zirconium(3+);dichloride
SMILESCC1=C(C)C(C)(C)[C-]=C1CCC(C)C1=CC=CC1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C18H25.2ClH.Zr/c1-13(16-8-6-7-9-16)10-11-17-12-18(4,5)15(3)14(17)2;;;/h6-8,13H,9-11H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyARERCVFJVJITRS-UHFFFAOYSA-L
XLogP-0.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 5-0.60
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 3-(3-cyclopenta-1,3-dien-1-ylbutyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;zirconium(3+);dichloride?
The IUPAC name of 3-(3-cyclopenta-1,3-dien-1-ylbutyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;zirconium(3+);dichloride (CID 87242235) is 3-(3-cyclopenta-1,3-dien-1-ylbutyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;zirconium(3+);dichloride.
What is the SMILES notation for 3-(3-cyclopenta-1,3-dien-1-ylbutyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;zirconium(3+);dichloride?
The canonical SMILES for 3-(3-cyclopenta-1,3-dien-1-ylbutyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;zirconium(3+);dichloride is CC1=C(C)C(C)(C)[C-]=C1CCC(C)C1=CC=CC1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 3-(3-cyclopenta-1,3-dien-1-ylbutyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;zirconium(3+);dichloride?
The InChIKey is ARERCVFJVJITRS-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H25.2ClH.Zr/c1-13(16-8-6-7-9-16)10-11-17-12-18(4,5)15(3)14(17)2;;;/h6-8,13H,9-11H2,1-5H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 3-(3-cyclopenta-1,3-dien-1-ylbutyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;zirconium(3+);dichloride?
3-(3-cyclopenta-1,3-dien-1-ylbutyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;zirconium(3+);dichloride has a molecular weight of 403.53 g/mol, XLogP of -0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopenta-1,3-dien-1-ylbutyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;zirconium(3+);dichloride is sourced from PubChem (CID 87242235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).