cyclopenta-1,4-dien-1-yl(trimethyl)silane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride

C37H46Cl2SiZr-2 — CID 87140522

About cyclopenta-1,4-dien-1-yl(trimethyl)silane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride

cyclopenta-1,4-dien-1-yl(trimethyl)silane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride (PubChem CID 87140522) has the molecular formula C37H46Cl2SiZr-2 and a molecular weight of 680.99 g/mol. Its IUPAC name is cyclopenta-1,4-dien-1-yl(trimethyl)silane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: cyclopenta-1,4-dien-1-yl(trimethyl)silane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride
• PubChem CID: 87140522
• Molecular Formula: C37H46Cl2SiZr-2
• Molecular Weight: 680.99 g/mol
• Exact Mass: 678.18
• IUPAC Name: cyclopenta-1,4-dien-1-yl(trimethyl)silane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride
• SMILES: CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.C[Si](C)(C)C1=CC[C-]=C1.[Cl-].[Cl-].[Zr+2]=CCc1ccccc1
• InChI: InChI=1S/C21H25.C8H13Si.C8H8.2ClH.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;1-9(2,3)8-6-4-5-7-8;1-2-8-6-4-3-5-7-8;;;/h7-10,12H,11H2,1-6H3;6-7H,4H2,1-3H3;1,3-7H,2H2;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: QEEFDLSNVADMLP-UHFFFAOYSA-L
• XLogP: 3.79
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.99
LogP ≤ 5	3.79
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,4-dien-1-yl(trimethyl)silane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride?

The IUPAC name of cyclopenta-1,4-dien-1-yl(trimethyl)silane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride (CID 87140522) is cyclopenta-1,4-dien-1-yl(trimethyl)silane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride.

What is the SMILES notation for cyclopenta-1,4-dien-1-yl(trimethyl)silane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride?

The canonical SMILES for cyclopenta-1,4-dien-1-yl(trimethyl)silane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride is CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.C[Si](C)(C)C1=CC[C-]=C1.[Cl-].[Cl-].[Zr+2]=CCc1ccccc1.

What is the InChIKey of cyclopenta-1,4-dien-1-yl(trimethyl)silane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride?

The InChIKey is QEEFDLSNVADMLP-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C8H13Si.C8H8.2ClH.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;1-9(2,3)8-6-4-5-7-8;1-2-8-6-4-3-5-7-8;;;/h7-10,12H,11H2,1-6H3;6-7H,4H2,1-3H3;1,3-7H,2H2;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of cyclopenta-1,4-dien-1-yl(trimethyl)silane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride?

cyclopenta-1,4-dien-1-yl(trimethyl)silane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride has a molecular weight of 680.99 g/mol, XLogP of 3.79, 3 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-yl(trimethyl)silane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride is sourced from PubChem (CID 87140522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).