bis(2-(3-ethyl-2-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride

C28H46Cl2Zr — CID 87359479

IUPACbis(2-(3-ethyl-2-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCCCC(CC)(C1=[C-]CC=C1)C(C)C.CCCC(CC)(C1=[C-]CC=C1)C(C)C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C14H23.2ClH.Zr/c2*1-5-11-14(6-2,12(3)4)13-9-7-8-10-13;;;/h2*7,9,12H,5-6,8,11H2,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyAHPKEJYJFJWVRH-UHFFFAOYSA-L
MW544.81 g/mol
LogP3.06
Rot. Bonds10

About bis(2-(3-ethyl-2-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride

bis(2-(3-ethyl-2-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride (PubChem CID 87359479) has the molecular formula C28H46Cl2Zr and a molecular weight of 544.81 g/mol. Its IUPAC name is bis(2-(3-ethyl-2-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(2-(3-ethyl-2-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride
PubChem CID87359479
Molecular FormulaC28H46Cl2Zr
Molecular Weight544.81 g/mol
Exact Mass542.20
IUPAC Namebis(2-(3-ethyl-2-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCCCC(CC)(C1=[C-]CC=C1)C(C)C.CCCC(CC)(C1=[C-]CC=C1)C(C)C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C14H23.2ClH.Zr/c2*1-5-11-14(6-2,12(3)4)13-9-7-8-10-13;;;/h2*7,9,12H,5-6,8,11H2,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyAHPKEJYJFJWVRH-UHFFFAOYSA-L
XLogP3.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.81
LogP ≤ 53.06
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(2-(3-ethyl-2-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride?
The IUPAC name of bis(2-(3-ethyl-2-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride (CID 87359479) is bis(2-(3-ethyl-2-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride.
What is the SMILES notation for bis(2-(3-ethyl-2-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride?
The canonical SMILES for bis(2-(3-ethyl-2-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride is CCCC(CC)(C1=[C-]CC=C1)C(C)C.CCCC(CC)(C1=[C-]CC=C1)C(C)C.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(2-(3-ethyl-2-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride?
The InChIKey is AHPKEJYJFJWVRH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H23.2ClH.Zr/c2*1-5-11-14(6-2,12(3)4)13-9-7-8-10-13;;;/h2*7,9,12H,5-6,8,11H2,1-4H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-(3-ethyl-2-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride?
bis(2-(3-ethyl-2-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride has a molecular weight of 544.81 g/mol, XLogP of 3.06, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3-ethyl-2-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride is sourced from PubChem (CID 87359479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).