bis(1,5-dimethyl-2-(3-methylpentan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride

C26H42Cl2Zr — CID 87359977

IUPACbis(1,5-dimethyl-2-(3-methylpentan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCCC(C)(CC)c1cc[c-](C)c1C.CCC(C)(CC)c1cc[c-](C)c1C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C13H21.2ClH.Zr/c2*1-6-13(5,7-2)12-9-8-10(3)11(12)4;;;/h2*8-9H,6-7H2,1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyYBXHLGBYQAVKSW-UHFFFAOYSA-L
MW516.75 g/mol
LogP2.21
Rot. Bonds6

About bis(1,5-dimethyl-2-(3-methylpentan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride

bis(1,5-dimethyl-2-(3-methylpentan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride (PubChem CID 87359977) has the molecular formula C26H42Cl2Zr and a molecular weight of 516.75 g/mol. Its IUPAC name is bis(1,5-dimethyl-2-(3-methylpentan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(1,5-dimethyl-2-(3-methylpentan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride
PubChem CID87359977
Molecular FormulaC26H42Cl2Zr
Molecular Weight516.75 g/mol
Exact Mass514.17
IUPAC Namebis(1,5-dimethyl-2-(3-methylpentan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCCC(C)(CC)c1cc[c-](C)c1C.CCC(C)(CC)c1cc[c-](C)c1C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C13H21.2ClH.Zr/c2*1-6-13(5,7-2)12-9-8-10(3)11(12)4;;;/h2*8-9H,6-7H2,1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyYBXHLGBYQAVKSW-UHFFFAOYSA-L
XLogP2.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.75
LogP ≤ 52.21
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 bis(1,5-dimethyl-2-(3-methylpentan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride?
The IUPAC name of bis(1,5-dimethyl-2-(3-methylpentan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride (CID 87359977) is bis(1,5-dimethyl-2-(3-methylpentan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride.
What is the SMILES notation for bis(1,5-dimethyl-2-(3-methylpentan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride?
The canonical SMILES for bis(1,5-dimethyl-2-(3-methylpentan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride is CCC(C)(CC)c1cc[c-](C)c1C.CCC(C)(CC)c1cc[c-](C)c1C.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(1,5-dimethyl-2-(3-methylpentan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride?
The InChIKey is YBXHLGBYQAVKSW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H21.2ClH.Zr/c2*1-6-13(5,7-2)12-9-8-10(3)11(12)4;;;/h2*8-9H,6-7H2,1-5H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(1,5-dimethyl-2-(3-methylpentan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride?
bis(1,5-dimethyl-2-(3-methylpentan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride has a molecular weight of 516.75 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,5-dimethyl-2-(3-methylpentan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride is sourced from PubChem (CID 87359977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).