cyclopenta-1,4-dien-1-ylbenzene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride

C32H34Cl2Zr — CID 87443751

About cyclopenta-1,4-dien-1-ylbenzene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride

cyclopenta-1,4-dien-1-ylbenzene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride (PubChem CID 87443751) has the molecular formula C32H34Cl2Zr and a molecular weight of 580.75 g/mol. Its IUPAC name is cyclopenta-1,4-dien-1-ylbenzene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride.

Molecular Properties

• Compound Name: cyclopenta-1,4-dien-1-ylbenzene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride
• PubChem CID: 87443751
• Molecular Formula: C32H34Cl2Zr
• Molecular Weight: 580.75 g/mol
• Exact Mass: 578.11
• IUPAC Name: cyclopenta-1,4-dien-1-ylbenzene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride
• SMILES: CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.[C-]1=CC(c2ccccc2)=CC1.[Cl-].[Cl-].[Zr+4]
• InChI: InChI=1S/C21H25.C11H9.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-2-6-10(7-3-1)11-8-4-5-9-11;;;/h7-13H,1-6H3;1-3,6-9H,4H2;2*1H;/q2*-1;;;+4/p-2
• InChIKey: NOKMIDQYIUSZJD-UHFFFAOYSA-L
• XLogP: 3.15
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.75
LogP ≤ 5	3.15
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-1,4-dien-1-ylbenzene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride?

The IUPAC name of cyclopenta-1,4-dien-1-ylbenzene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride (CID 87443751) is cyclopenta-1,4-dien-1-ylbenzene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride.

What is the SMILES notation for cyclopenta-1,4-dien-1-ylbenzene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride?

The canonical SMILES for cyclopenta-1,4-dien-1-ylbenzene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride is CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.[C-]1=CC(c2ccccc2)=CC1.[Cl-].[Cl-].[Zr+4].

What is the InChIKey of cyclopenta-1,4-dien-1-ylbenzene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride?

The InChIKey is NOKMIDQYIUSZJD-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C11H9.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-2-6-10(7-3-1)11-8-4-5-9-11;;;/h7-13H,1-6H3;1-3,6-9H,4H2;2*1H;/q2*-1;;;+4/p-2.

What are the key properties of cyclopenta-1,4-dien-1-ylbenzene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride?

cyclopenta-1,4-dien-1-ylbenzene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride has a molecular weight of 580.75 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,4-dien-1-ylbenzene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride is sourced from PubChem (CID 87443751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).