cyclopenta-1,4-dien-1-yl(trimethyl)silane;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride

C32H44Cl2SiZr-2 — CID 159852108

About cyclopenta-1,4-dien-1-yl(trimethyl)silane;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride

cyclopenta-1,4-dien-1-yl(trimethyl)silane;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 159852108) has the molecular formula C32H44Cl2SiZr-2 and a molecular weight of 618.92 g/mol. Its IUPAC name is cyclopenta-1,4-dien-1-yl(trimethyl)silane;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: cyclopenta-1,4-dien-1-yl(trimethyl)silane;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
• PubChem CID: 159852108
• Molecular Formula: C32H44Cl2SiZr-2
• Molecular Weight: 618.92 g/mol
• Exact Mass: 616.16
• IUPAC Name: cyclopenta-1,4-dien-1-yl(trimethyl)silane;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
• SMILES: CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC(C)=[Zr+2].C[Si](C)(C)c1cc[cH-]c1.[Cl-].[Cl-]
• InChI: InChI=1S/C21H25.C8H13Si.C3H6.2ClH.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;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h7,9-10,12-13H,11H2,1-6H3;4-7H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: HETUNKHRWGTQQE-UHFFFAOYSA-L
• XLogP: 2.36
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.92
LogP ≤ 5	2.36
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;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?

The IUPAC name of cyclopenta-1,4-dien-1-yl(trimethyl)silane;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride (CID 159852108) is cyclopenta-1,4-dien-1-yl(trimethyl)silane;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride.

What is the SMILES notation for cyclopenta-1,4-dien-1-yl(trimethyl)silane;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?

The canonical SMILES for cyclopenta-1,4-dien-1-yl(trimethyl)silane;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride is CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC(C)=[Zr+2].C[Si](C)(C)c1cc[cH-]c1.[Cl-].[Cl-].

What is the InChIKey of cyclopenta-1,4-dien-1-yl(trimethyl)silane;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?

The InChIKey is HETUNKHRWGTQQE-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C8H13Si.C3H6.2ClH.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;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h7,9-10,12-13H,11H2,1-6H3;4-7H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of cyclopenta-1,4-dien-1-yl(trimethyl)silane;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?

cyclopenta-1,4-dien-1-yl(trimethyl)silane;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 618.92 g/mol, XLogP of 2.36, 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-yl(trimethyl)silane;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 159852108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).