2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;ethene;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride

C29H36Cl2Zr — CID 160540269

About 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;ethene;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride

2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;ethene;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride (PubChem CID 160540269) has the molecular formula C29H36Cl2Zr and a molecular weight of 546.74 g/mol. Its IUPAC name is 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;ethene;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride.

Molecular Properties

• Compound Name: 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;ethene;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride
• PubChem CID: 160540269
• Molecular Formula: C29H36Cl2Zr
• Molecular Weight: 546.74 g/mol
• Exact Mass: 544.12
• IUPAC Name: 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;ethene;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride
• SMILES: C=C.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.C[c-]1cccc1.[Cl-].[Cl-].[Zr+4]
• InChI: InChI=1S/C21H25.C6H7.C2H4.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-6-4-2-3-5-6;1-2;;;/h7-10,12H,11H2,1-6H3;2-5H,1H3;1-2H2;2*1H;/q2*-1;;;;+4/p-2
• InChIKey: QTNKMLFSEMUBOB-UHFFFAOYSA-L
• XLogP: 2.17
• TPSA: 0.00 Ų
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.74
LogP ≤ 5	2.17
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 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;ethene;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride?

The IUPAC name of 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;ethene;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride (CID 160540269) is 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;ethene;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride.

What is the SMILES notation for 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;ethene;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride?

The canonical SMILES for 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;ethene;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride is C=C.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.C[c-]1cccc1.[Cl-].[Cl-].[Zr+4].

What is the InChIKey of 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;ethene;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride?

The InChIKey is QTNKMLFSEMUBOB-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C6H7.C2H4.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-6-4-2-3-5-6;1-2;;;/h7-10,12H,11H2,1-6H3;2-5H,1H3;1-2H2;2*1H;/q2*-1;;;;+4/p-2.

What are the key properties of 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;ethene;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride?

2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;ethene;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride has a molecular weight of 546.74 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;ethene;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride is sourced from PubChem (CID 160540269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).