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

C30H50Cl2Zr — CID 87359854

IUPACbis(2-(4-ethyl-2-methylheptan-4-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCCCC(CC)(CC(C)C)C1=[C-]CC=C1.CCCC(CC)(CC(C)C)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C15H25.2ClH.Zr/c2*1-5-11-15(6-2,12-13(3)4)14-9-7-8-10-14;;;/h2*7,9,13H,5-6,8,11-12H2,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyVXMNZCVTVWRPSR-UHFFFAOYSA-L
MW572.86 g/mol
LogP3.84
Rot. Bonds12

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

bis(2-(4-ethyl-2-methylheptan-4-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride (PubChem CID 87359854) has the molecular formula C30H50Cl2Zr and a molecular weight of 572.86 g/mol. Its IUPAC name is bis(2-(4-ethyl-2-methylheptan-4-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(2-(4-ethyl-2-methylheptan-4-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride
PubChem CID87359854
Molecular FormulaC30H50Cl2Zr
Molecular Weight572.86 g/mol
Exact Mass570.23
IUPAC Namebis(2-(4-ethyl-2-methylheptan-4-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCCCC(CC)(CC(C)C)C1=[C-]CC=C1.CCCC(CC)(CC(C)C)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C15H25.2ClH.Zr/c2*1-5-11-15(6-2,12-13(3)4)14-9-7-8-10-14;;;/h2*7,9,13H,5-6,8,11-12H2,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyVXMNZCVTVWRPSR-UHFFFAOYSA-L
XLogP3.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.86
LogP ≤ 53.84
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-(4-ethyl-2-methylheptan-4-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride?
The IUPAC name of bis(2-(4-ethyl-2-methylheptan-4-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride (CID 87359854) is bis(2-(4-ethyl-2-methylheptan-4-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride.
What is the SMILES notation for bis(2-(4-ethyl-2-methylheptan-4-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride?
The canonical SMILES for bis(2-(4-ethyl-2-methylheptan-4-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride is CCCC(CC)(CC(C)C)C1=[C-]CC=C1.CCCC(CC)(CC(C)C)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(2-(4-ethyl-2-methylheptan-4-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride?
The InChIKey is VXMNZCVTVWRPSR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H25.2ClH.Zr/c2*1-5-11-15(6-2,12-13(3)4)14-9-7-8-10-14;;;/h2*7,9,13H,5-6,8,11-12H2,1-4H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-(4-ethyl-2-methylheptan-4-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride?
bis(2-(4-ethyl-2-methylheptan-4-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride has a molecular weight of 572.86 g/mol, XLogP of 3.84, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-ethyl-2-methylheptan-4-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride is sourced from PubChem (CID 87359854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).