bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride

C21H32Cl2Hf-2 — CID 88592709

IUPACbis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride
SMILESCC(C)=[Hf+2].CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[Cl-].[Cl-]
InChIInChI=1S/2C9H13.C3H6.2ClH.Hf/c2*1-2-3-6-9-7-4-5-8-9;1-3-2;;;/h2*4,7H,2-3,5-6H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyPTPOBOSAOCKYIJ-UHFFFAOYSA-L
MW533.88 g/mol
LogP0.49
Rot. Bonds6

About bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride

bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride (PubChem CID 88592709) has the molecular formula C21H32Cl2Hf-2 and a molecular weight of 533.88 g/mol. Its IUPAC name is bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride.

Molecular Properties

Compound Namebis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride
PubChem CID88592709
Molecular FormulaC21H32Cl2Hf-2
Molecular Weight533.88 g/mol
Exact Mass534.14
IUPAC Namebis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride
SMILESCC(C)=[Hf+2].CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[Cl-].[Cl-]
InChIInChI=1S/2C9H13.C3H6.2ClH.Hf/c2*1-2-3-6-9-7-4-5-8-9;1-3-2;;;/h2*4,7H,2-3,5-6H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyPTPOBOSAOCKYIJ-UHFFFAOYSA-L
XLogP0.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.88
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);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(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride?
The IUPAC name of bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride (CID 88592709) is bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride.
What is the SMILES notation for bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride?
The canonical SMILES for bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride is CC(C)=[Hf+2].CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[Cl-].[Cl-].
What is the InChIKey of bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride?
The InChIKey is PTPOBOSAOCKYIJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H13.C3H6.2ClH.Hf/c2*1-2-3-6-9-7-4-5-8-9;1-3-2;;;/h2*4,7H,2-3,5-6H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride?
bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride has a molecular weight of 533.88 g/mol, XLogP of 0.49, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride is sourced from PubChem (CID 88592709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).