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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(1-butyl-3-methylcyclopenta-1,3-diene);vanadium;trichloride
CID 173225707
bis(1-butyl-4-methylcyclopenta-1,3-diene);zirconium(4+);dichloride
CID 87358288
2-(cyclopenta-1,3-dien-1-ylmethyl)-1,3,4-trimethylbenzene;titanium(4+);trichloride
CID 173385235
bis(1-butyl-2-methylcyclopenta-1,3-diene);zirconium(2+);dichloride
CID 159165203
bis(4-butyl-1,2-dimethylcyclopenta-1,3-diene);hafnium(4+);dichloride
CID 87376290
bis(3-butyl-1-methylcyclopenta-1,3-diene);vanadium(2+)
CID 173204075
bis(2-butylcyclopenta-1,3-diene);titanium(4+);dichloride
CID 53471296
2-butylcyclopenta-1,3-diene;titanium(3+);dichloride
CID 87550907
bis(2-butylcyclopenta-1,3-diene);dimethylsilylidenezirconium(2+);dichloride
CID 87517272
1-butyl-2-methylcyclopenta-1,3-diene
CID 11252040
3-butyl-1-[2-(3-butylcyclopenta-1,3-dien-1-yl)ethyl]cyclopenta-1,3-diene
CID 101202010
bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium;methoxymethane
CID 175392923

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).