3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;ethene;hafnium(4+);dichloride

C46H54Cl2Hf — CID 157264823

About 3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;ethene;hafnium(4+);dichloride

3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;ethene;hafnium(4+);dichloride (PubChem CID 157264823) has the molecular formula C46H54Cl2Hf and a molecular weight of 856.33 g/mol. Its IUPAC name is 3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;ethene;hafnium(4+);dichloride.

Molecular Properties

• Compound Name: 3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;ethene;hafnium(4+);dichloride
• PubChem CID: 157264823
• Molecular Formula: C46H54Cl2Hf
• Molecular Weight: 856.33 g/mol
• Exact Mass: 856.31
• IUPAC Name: 3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;ethene;hafnium(4+);dichloride
• SMILES: C=C.CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.CCc1cc(C(C)(C)C)c[cH-]1.[Cl-].[Cl-].[Hf+4]
• InChI: InChI=1S/C33H33.C11H17.C2H4.2ClH.Hf/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;1-5-9-6-7-10(8-9)11(2,3)4;1-2;;;/h7-16,18,20-21H,17H2,1-6H3;6-8H,5H2,1-4H3;1-2H2;2*1H;/q2*-1;;;;+4/p-2
• InChIKey: DAFRDMBYQAYVTI-UHFFFAOYSA-L
• XLogP: 7.06
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.33
LogP ≤ 5	7.06
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 3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;ethene;hafnium(4+);dichloride?

The IUPAC name of 3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;ethene;hafnium(4+);dichloride (CID 157264823) is 3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;ethene;hafnium(4+);dichloride.

What is the SMILES notation for 3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;ethene;hafnium(4+);dichloride?

The canonical SMILES for 3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;ethene;hafnium(4+);dichloride is C=C.CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.CCc1cc(C(C)(C)C)c[cH-]1.[Cl-].[Cl-].[Hf+4].

What is the InChIKey of 3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;ethene;hafnium(4+);dichloride?

The InChIKey is DAFRDMBYQAYVTI-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H33.C11H17.C2H4.2ClH.Hf/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;1-5-9-6-7-10(8-9)11(2,3)4;1-2;;;/h7-16,18,20-21H,17H2,1-6H3;6-8H,5H2,1-4H3;1-2H2;2*1H;/q2*-1;;;;+4/p-2.

What are the key properties of 3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;ethene;hafnium(4+);dichloride?

3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;ethene;hafnium(4+);dichloride has a molecular weight of 856.33 g/mol, XLogP of 7.06, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;ethene;hafnium(4+);dichloride is sourced from PubChem (CID 157264823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).