cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;3-methylbutylidenezirconium(2+);dichloride

C51H52Cl2Zr-2 — CID 159898395

About cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;3-methylbutylidenezirconium(2+);dichloride

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;3-methylbutylidenezirconium(2+);dichloride (PubChem CID 159898395) has the molecular formula C51H52Cl2Zr-2 and a molecular weight of 827.11 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;3-methylbutylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;3-methylbutylidenezirconium(2+);dichloride
• PubChem CID: 159898395
• Molecular Formula: C51H52Cl2Zr-2
• Molecular Weight: 827.11 g/mol
• Exact Mass: 824.25
• IUPAC Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;3-methylbutylidenezirconium(2+);dichloride
• SMILES: CC(C)(C)c1cc2c([c-]c1-c1cccc3ccccc13)Cc1cc(-c3cccc4ccccc34)c(C(C)(C)C)cc1-2.CC(C)CC=[Zr+2].[Cl-].[Cl-].c1cc[cH-]c1
• InChI: InChI=1S/C41H37.C5H5.C5H10.2ClH.Zr/c1-40(2,3)38-24-34-28(22-36(38)32-19-11-15-26-13-7-9-17-30(26)32)21-29-23-37(39(25-35(29)34)41(4,5)6)33-20-12-16-27-14-8-10-18-31(27)33;1-2-4-5-3-1;1-4-5(2)3;;;/h7-20,22,24-25H,21H2,1-6H3;1-5H;1,5H,4H2,2-3H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: PLPOUGCTAJEWJE-UHFFFAOYSA-L
• XLogP: 8.09
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.11
LogP ≤ 5	8.09
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 cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;3-methylbutylidenezirconium(2+);dichloride?

The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;3-methylbutylidenezirconium(2+);dichloride (CID 159898395) is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;3-methylbutylidenezirconium(2+);dichloride.

What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;3-methylbutylidenezirconium(2+);dichloride?

The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;3-methylbutylidenezirconium(2+);dichloride is CC(C)(C)c1cc2c([c-]c1-c1cccc3ccccc13)Cc1cc(-c3cccc4ccccc34)c(C(C)(C)C)cc1-2.CC(C)CC=[Zr+2].[Cl-].[Cl-].c1cc[cH-]c1.

What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;3-methylbutylidenezirconium(2+);dichloride?

The InChIKey is PLPOUGCTAJEWJE-UHFFFAOYSA-L. The full InChI is InChI=1S/C41H37.C5H5.C5H10.2ClH.Zr/c1-40(2,3)38-24-34-28(22-36(38)32-19-11-15-26-13-7-9-17-30(26)32)21-29-23-37(39(25-35(29)34)41(4,5)6)33-20-12-16-27-14-8-10-18-31(27)33;1-2-4-5-3-1;1-4-5(2)3;;;/h7-20,22,24-25H,21H2,1-6H3;1-5H;1,5H,4H2,2-3H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;3-methylbutylidenezirconium(2+);dichloride?

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;3-methylbutylidenezirconium(2+);dichloride has a molecular weight of 827.11 g/mol, XLogP of 8.09, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;3-methylbutylidenezirconium(2+);dichloride is sourced from PubChem (CID 159898395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).