bis(4-butyl-1,2-diethylcyclopenta-1,3-diene);hafnium(4+);dichloride

C26H42Cl2Hf — CID 87375703

IUPACbis(4-butyl-1,2-diethylcyclopenta-1,3-diene);hafnium(4+);dichloride
SMILESCCCCC1=[C-]C(CC)=C(CC)C1.CCCCC1=[C-]C(CC)=C(CC)C1.[Cl-].[Cl-].[Hf+4]
InChIInChI=1S/2C13H21.2ClH.Hf/c2*1-4-7-8-11-9-12(5-2)13(6-3)10-11;;;/h2*4-9H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyZTHOUXMDKPFIOF-UHFFFAOYSA-L
MW604.02 g/mol
LogP2.86
Rot. Bonds10

About bis(4-butyl-1,2-diethylcyclopenta-1,3-diene);hafnium(4+);dichloride

bis(4-butyl-1,2-diethylcyclopenta-1,3-diene);hafnium(4+);dichloride (PubChem CID 87375703) has the molecular formula C26H42Cl2Hf and a molecular weight of 604.02 g/mol. Its IUPAC name is bis(4-butyl-1,2-diethylcyclopenta-1,3-diene);hafnium(4+);dichloride.

Molecular Properties

Compound Namebis(4-butyl-1,2-diethylcyclopenta-1,3-diene);hafnium(4+);dichloride
PubChem CID87375703
Molecular FormulaC26H42Cl2Hf
Molecular Weight604.02 g/mol
Exact Mass604.21
IUPAC Namebis(4-butyl-1,2-diethylcyclopenta-1,3-diene);hafnium(4+);dichloride
SMILESCCCCC1=[C-]C(CC)=C(CC)C1.CCCCC1=[C-]C(CC)=C(CC)C1.[Cl-].[Cl-].[Hf+4]
InChIInChI=1S/2C13H21.2ClH.Hf/c2*1-4-7-8-11-9-12(5-2)13(6-3)10-11;;;/h2*4-9H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyZTHOUXMDKPFIOF-UHFFFAOYSA-L
XLogP2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.02
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze bis(4-butyl-1,2-diethylcyclopenta-1,3-diene);hafnium(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

Frequently Asked Questions

What is the IUPAC name of bis(4-butyl-1,2-diethylcyclopenta-1,3-diene);hafnium(4+);dichloride?
The IUPAC name of bis(4-butyl-1,2-diethylcyclopenta-1,3-diene);hafnium(4+);dichloride (CID 87375703) is bis(4-butyl-1,2-diethylcyclopenta-1,3-diene);hafnium(4+);dichloride.
What is the SMILES notation for bis(4-butyl-1,2-diethylcyclopenta-1,3-diene);hafnium(4+);dichloride?
The canonical SMILES for bis(4-butyl-1,2-diethylcyclopenta-1,3-diene);hafnium(4+);dichloride is CCCCC1=[C-]C(CC)=C(CC)C1.CCCCC1=[C-]C(CC)=C(CC)C1.[Cl-].[Cl-].[Hf+4].
What is the InChIKey of bis(4-butyl-1,2-diethylcyclopenta-1,3-diene);hafnium(4+);dichloride?
The InChIKey is ZTHOUXMDKPFIOF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H21.2ClH.Hf/c2*1-4-7-8-11-9-12(5-2)13(6-3)10-11;;;/h2*4-9H2,1-3H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(4-butyl-1,2-diethylcyclopenta-1,3-diene);hafnium(4+);dichloride?
bis(4-butyl-1,2-diethylcyclopenta-1,3-diene);hafnium(4+);dichloride has a molecular weight of 604.02 g/mol, XLogP of 2.86, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butyl-1,2-diethylcyclopenta-1,3-diene);hafnium(4+);dichloride is sourced from PubChem (CID 87375703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).