Cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride

C₃₂H₄₀Cl₂Hf-2 — CID 172743184

About Cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride

Cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride (PubChem CID 172743184) has the molecular formula C₃₂H₄₀Cl₂Hf-2 and a molecular weight of 674.07 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride.

Molecular Properties

• Compound Name: Cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride
• PubChem CID: 172743184
• Molecular Formula: C₃₂H₄₀Cl₂Hf-2
• Molecular Weight: 674.07 g/mol
• Exact Mass: 674.20
• IUPAC Name: cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride
• SMILES: C=CCCC(C)=[Hf+2].CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.[Cl-].[Cl-].c1cc[cH-]c1
• InChI: InChI=1S/C21H25.C6H10.C5H5.2ClH.Hf/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-3-5-6-4-2;1-2-4-5-3-1;;;/h7-10,12H,11H2,1-6H3;3H,1,5-6H2,2H3;1-5H;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: YBCLAZCSSCSQQW-UHFFFAOYSA-L
• XLogP: 2.76
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.07
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride?

The IUPAC name of Cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride (CID 172743184) is cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride.

What is the SMILES notation for Cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride?

The canonical SMILES for Cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride is C=CCCC(C)=[Hf+2].CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.[Cl-].[Cl-].c1cc[cH-]c1.

What is the InChIKey of Cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride?

The InChIKey is YBCLAZCSSCSQQW-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C6H10.C5H5.2ClH.Hf/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-3-5-6-4-2;1-2-4-5-3-1;;;/h7-10,12H,11H2,1-6H3;3H,1,5-6H2,2H3;1-5H;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of Cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride?

Cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride has a molecular weight of 674.07 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for Cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride is sourced from PubChem (CID 172743184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172743184 — identifiers, structure, computed properties (public domain)

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