bis(1-butylcyclopenta-1,3-diene);zirconium(4+);dichloride

C18H26Cl2Zr — CID 87256883

IUPACbis(1-butylcyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCCCCC1=[C-]C=CC1.CCCCC1=[C-]C=CC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C9H13.2ClH.Zr/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*4-5H,2-3,6-7H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeySQGLCJZKFQJSSC-UHFFFAOYSA-L
MW404.54 g/mol
LogP-0.26
Rot. Bonds6

About bis(1-butylcyclopenta-1,3-diene);zirconium(4+);dichloride

bis(1-butylcyclopenta-1,3-diene);zirconium(4+);dichloride (PubChem CID 87256883) has the molecular formula C18H26Cl2Zr and a molecular weight of 404.54 g/mol. Its IUPAC name is bis(1-butylcyclopenta-1,3-diene);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(1-butylcyclopenta-1,3-diene);zirconium(4+);dichloride
PubChem CID87256883
Molecular FormulaC18H26Cl2Zr
Molecular Weight404.54 g/mol
Exact Mass402.05
IUPAC Namebis(1-butylcyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCCCCC1=[C-]C=CC1.CCCCC1=[C-]C=CC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C9H13.2ClH.Zr/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*4-5H,2-3,6-7H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeySQGLCJZKFQJSSC-UHFFFAOYSA-L
XLogP-0.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 5-0.26
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-butylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The IUPAC name of bis(1-butylcyclopenta-1,3-diene);zirconium(4+);dichloride (CID 87256883) is bis(1-butylcyclopenta-1,3-diene);zirconium(4+);dichloride.
What is the SMILES notation for bis(1-butylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The canonical SMILES for bis(1-butylcyclopenta-1,3-diene);zirconium(4+);dichloride is CCCCC1=[C-]C=CC1.CCCCC1=[C-]C=CC1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(1-butylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The InChIKey is SQGLCJZKFQJSSC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H13.2ClH.Zr/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*4-5H,2-3,6-7H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(1-butylcyclopenta-1,3-diene);zirconium(4+);dichloride?
bis(1-butylcyclopenta-1,3-diene);zirconium(4+);dichloride has a molecular weight of 404.54 g/mol, XLogP of -0.26, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butylcyclopenta-1,3-diene);zirconium(4+);dichloride is sourced from PubChem (CID 87256883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).