3-tert-butyl-1-methylcyclopenta-1,3-diene;2,2-dichloropropane;1,9-dihydrofluoren-1-ide;zirconium(2+)

C26H30Cl2Zr — CID 159674222

About 3-tert-butyl-1-methylcyclopenta-1,3-diene;2,2-dichloropropane;1,9-dihydrofluoren-1-ide;zirconium(2+)

3-tert-butyl-1-methylcyclopenta-1,3-diene;2,2-dichloropropane;1,9-dihydrofluoren-1-ide;zirconium(2+) (PubChem CID 159674222) has the molecular formula C26H30Cl2Zr and a molecular weight of 504.66 g/mol. Its IUPAC name is 3-tert-butyl-1-methylcyclopenta-1,3-diene;2,2-dichloropropane;1,9-dihydrofluoren-1-ide;zirconium(2+).

Molecular Properties

• Compound Name: 3-tert-butyl-1-methylcyclopenta-1,3-diene;2,2-dichloropropane;1,9-dihydrofluoren-1-ide;zirconium(2+)
• PubChem CID: 159674222
• Molecular Formula: C26H30Cl2Zr
• Molecular Weight: 504.66 g/mol
• Exact Mass: 502.08
• IUPAC Name: 3-tert-butyl-1-methylcyclopenta-1,3-diene;2,2-dichloropropane;1,9-dihydrofluoren-1-ide;zirconium(2+)
• SMILES: CC(C)(Cl)Cl.Cc1cc(C(C)(C)C)c[cH-]1.[Zr+2].[c-]1cccc2c1Cc1ccccc1-2
• InChI: InChI=1S/C13H9.C10H15.C3H6Cl2.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-5-6-9(7-8)10(2,3)4;1-3(2,4)5;/h1-5,7-8H,9H2;5-7H,1-4H3;1-2H3;/q2*-1;;+2
• InChIKey: KJLGJGCFAWBBJG-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 0.00 Ų
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methylcyclopenta-1,3-diene;2,2-dichloropropane;1,9-dihydrofluoren-1-ide;zirconium(2+)?

The IUPAC name of 3-tert-butyl-1-methylcyclopenta-1,3-diene;2,2-dichloropropane;1,9-dihydrofluoren-1-ide;zirconium(2+) (CID 159674222) is 3-tert-butyl-1-methylcyclopenta-1,3-diene;2,2-dichloropropane;1,9-dihydrofluoren-1-ide;zirconium(2+).

What is the SMILES notation for 3-tert-butyl-1-methylcyclopenta-1,3-diene;2,2-dichloropropane;1,9-dihydrofluoren-1-ide;zirconium(2+)?

The canonical SMILES for 3-tert-butyl-1-methylcyclopenta-1,3-diene;2,2-dichloropropane;1,9-dihydrofluoren-1-ide;zirconium(2+) is CC(C)(Cl)Cl.Cc1cc(C(C)(C)C)c[cH-]1.[Zr+2].[c-]1cccc2c1Cc1ccccc1-2.

What is the InChIKey of 3-tert-butyl-1-methylcyclopenta-1,3-diene;2,2-dichloropropane;1,9-dihydrofluoren-1-ide;zirconium(2+)?

The InChIKey is KJLGJGCFAWBBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9.C10H15.C3H6Cl2.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-5-6-9(7-8)10(2,3)4;1-3(2,4)5;/h1-5,7-8H,9H2;5-7H,1-4H3;1-2H3;/q2*-1;;+2.

What are the key properties of 3-tert-butyl-1-methylcyclopenta-1,3-diene;2,2-dichloropropane;1,9-dihydrofluoren-1-ide;zirconium(2+)?

3-tert-butyl-1-methylcyclopenta-1,3-diene;2,2-dichloropropane;1,9-dihydrofluoren-1-ide;zirconium(2+) has a molecular weight of 504.66 g/mol, XLogP of 8.27, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-methylcyclopenta-1,3-diene;2,2-dichloropropane;1,9-dihydrofluoren-1-ide;zirconium(2+) is sourced from PubChem (CID 159674222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).