2,5-ditert-butyl-1-cyclopenta-2,4-dien-1-ylcyclopenta-1,3-diene;zirconium(3+);dichloride

C18H25Cl2Zr — CID 159750562

IUPAC2,5-ditert-butyl-1-cyclopenta-2,4-dien-1-ylcyclopenta-1,3-diene;zirconium(3+);dichloride
SMILESCC(C)(C)c1cc[c-](C(C)(C)C)c1C1C=CC=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C18H25.2ClH.Zr/c1-17(2,3)14-11-12-15(18(4,5)6)16(14)13-9-7-8-10-13;;;/h7-13H,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeyRSRYAMRHYGRRNG-UHFFFAOYSA-L
MW403.53 g/mol
LogP-0.78
Rot. Bonds1

About 2,5-ditert-butyl-1-cyclopenta-2,4-dien-1-ylcyclopenta-1,3-diene;zirconium(3+);dichloride

2,5-ditert-butyl-1-cyclopenta-2,4-dien-1-ylcyclopenta-1,3-diene;zirconium(3+);dichloride (PubChem CID 159750562) has the molecular formula C18H25Cl2Zr and a molecular weight of 403.53 g/mol. Its IUPAC name is 2,5-ditert-butyl-1-cyclopenta-2,4-dien-1-ylcyclopenta-1,3-diene;zirconium(3+);dichloride.

Molecular Properties

Compound Name2,5-ditert-butyl-1-cyclopenta-2,4-dien-1-ylcyclopenta-1,3-diene;zirconium(3+);dichloride
PubChem CID159750562
Molecular FormulaC18H25Cl2Zr
Molecular Weight403.53 g/mol
Exact Mass401.04
IUPAC Name2,5-ditert-butyl-1-cyclopenta-2,4-dien-1-ylcyclopenta-1,3-diene;zirconium(3+);dichloride
SMILESCC(C)(C)c1cc[c-](C(C)(C)C)c1C1C=CC=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C18H25.2ClH.Zr/c1-17(2,3)14-11-12-15(18(4,5)6)16(14)13-9-7-8-10-13;;;/h7-13H,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeyRSRYAMRHYGRRNG-UHFFFAOYSA-L
XLogP-0.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 5-0.78
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 2,5-ditert-butyl-1-cyclopenta-2,4-dien-1-ylcyclopenta-1,3-diene;zirconium(3+);dichloride?
The IUPAC name of 2,5-ditert-butyl-1-cyclopenta-2,4-dien-1-ylcyclopenta-1,3-diene;zirconium(3+);dichloride (CID 159750562) is 2,5-ditert-butyl-1-cyclopenta-2,4-dien-1-ylcyclopenta-1,3-diene;zirconium(3+);dichloride.
What is the SMILES notation for 2,5-ditert-butyl-1-cyclopenta-2,4-dien-1-ylcyclopenta-1,3-diene;zirconium(3+);dichloride?
The canonical SMILES for 2,5-ditert-butyl-1-cyclopenta-2,4-dien-1-ylcyclopenta-1,3-diene;zirconium(3+);dichloride is CC(C)(C)c1cc[c-](C(C)(C)C)c1C1C=CC=C1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 2,5-ditert-butyl-1-cyclopenta-2,4-dien-1-ylcyclopenta-1,3-diene;zirconium(3+);dichloride?
The InChIKey is RSRYAMRHYGRRNG-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H25.2ClH.Zr/c1-17(2,3)14-11-12-15(18(4,5)6)16(14)13-9-7-8-10-13;;;/h7-13H,1-6H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2,5-ditert-butyl-1-cyclopenta-2,4-dien-1-ylcyclopenta-1,3-diene;zirconium(3+);dichloride?
2,5-ditert-butyl-1-cyclopenta-2,4-dien-1-ylcyclopenta-1,3-diene;zirconium(3+);dichloride has a molecular weight of 403.53 g/mol, XLogP of -0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-1-cyclopenta-2,4-dien-1-ylcyclopenta-1,3-diene;zirconium(3+);dichloride is sourced from PubChem (CID 159750562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).