1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride

C31H40Cl2Zr-2 — CID 162146583

About 1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride

1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 162146583) has the molecular formula C31H40Cl2Zr-2 and a molecular weight of 574.79 g/mol. Its IUPAC name is 1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: 1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
• PubChem CID: 162146583
• Molecular Formula: C31H40Cl2Zr-2
• Molecular Weight: 574.79 g/mol
• Exact Mass: 572.16
• IUPAC Name: 1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
• SMILES: CC(C)=[Zr+2].CCCCc1cc(C(C)(C)C)c[cH-]1.Cc1[c-]c2c(cc1)-c1ccc(C)cc1C2.[Cl-].[Cl-]
• InChI: InChI=1S/C15H13.C13H21.C3H6.2ClH.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-5-6-7-11-8-9-12(10-11)13(2,3)4;1-3-2;;;/h3-7H,9H2,1-2H3;8-10H,5-7H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: TWDLFCMKOPICIB-UHFFFAOYSA-L
• XLogP: 2.47
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.79
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?

The IUPAC name of 1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride (CID 162146583) is 1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride.

What is the SMILES notation for 1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?

The canonical SMILES for 1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride is CC(C)=[Zr+2].CCCCc1cc(C(C)(C)C)c[cH-]1.Cc1[c-]c2c(cc1)-c1ccc(C)cc1C2.[Cl-].[Cl-].

What is the InChIKey of 1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?

The InChIKey is TWDLFCMKOPICIB-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H13.C13H21.C3H6.2ClH.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-5-6-7-11-8-9-12(10-11)13(2,3)4;1-3-2;;;/h3-7H,9H2,1-2H3;8-10H,5-7H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of 1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?

1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 574.79 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 162146583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).