[2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]-dimethyl-(2-trimethylsilyloxyethyl)silane;zirconium(3+);dichloride

C27H33Cl2OSi2Zr — CID 87935793

About [2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]-dimethyl-(2-trimethylsilyloxyethyl)silane;zirconium(3+);dichloride

[2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]-dimethyl-(2-trimethylsilyloxyethyl)silane;zirconium(3+);dichloride (PubChem CID 87935793) has the molecular formula C27H33Cl2OSi2Zr and a molecular weight of 591.86 g/mol. Its IUPAC name is [2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]-dimethyl-(2-trimethylsilyloxyethyl)silane;zirconium(3+);dichloride.

Molecular Properties

• Compound Name: [2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]-dimethyl-(2-trimethylsilyloxyethyl)silane;zirconium(3+);dichloride
• PubChem CID: 87935793
• Molecular Formula: C27H33Cl2OSi2Zr
• Molecular Weight: 591.86 g/mol
• Exact Mass: 589.05
• IUPAC Name: [2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]-dimethyl-(2-trimethylsilyloxyethyl)silane;zirconium(3+);dichloride
• SMILES: CC=c1ccc2c(c1C1=C([Si](C)(C)CCO[Si](C)(C)C)C=CC1)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3]
• InChI: InChI=1S/C27H33OSi2.2ClH.Zr/c1-7-20-15-16-23-22-12-9-8-11-21(22)19-25(23)27(20)24-13-10-14-26(24)30(5,6)18-17-28-29(2,3)4;;;/h7-12,14-16H,13,17-18H2,1-6H3;2*1H;/q-1;;;+3/p-2
• InChIKey: YMZRLIMFRJWPSW-UHFFFAOYSA-L
• XLogP: -0.39
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.86
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 [2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]-dimethyl-(2-trimethylsilyloxyethyl)silane;zirconium(3+);dichloride?

The IUPAC name of [2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]-dimethyl-(2-trimethylsilyloxyethyl)silane;zirconium(3+);dichloride (CID 87935793) is [2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]-dimethyl-(2-trimethylsilyloxyethyl)silane;zirconium(3+);dichloride.

What is the SMILES notation for [2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]-dimethyl-(2-trimethylsilyloxyethyl)silane;zirconium(3+);dichloride?

The canonical SMILES for [2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]-dimethyl-(2-trimethylsilyloxyethyl)silane;zirconium(3+);dichloride is CC=c1ccc2c(c1C1=C([Si](C)(C)CCO[Si](C)(C)C)C=CC1)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3].

What is the InChIKey of [2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]-dimethyl-(2-trimethylsilyloxyethyl)silane;zirconium(3+);dichloride?

The InChIKey is YMZRLIMFRJWPSW-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H33OSi2.2ClH.Zr/c1-7-20-15-16-23-22-12-9-8-11-21(22)19-25(23)27(20)24-13-10-14-26(24)30(5,6)18-17-28-29(2,3)4;;;/h7-12,14-16H,13,17-18H2,1-6H3;2*1H;/q-1;;;+3/p-2.

What are the key properties of [2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]-dimethyl-(2-trimethylsilyloxyethyl)silane;zirconium(3+);dichloride?

[2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]-dimethyl-(2-trimethylsilyloxyethyl)silane;zirconium(3+);dichloride has a molecular weight of 591.86 g/mol, XLogP of -0.39, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]-dimethyl-(2-trimethylsilyloxyethyl)silane;zirconium(3+);dichloride is sourced from PubChem (CID 87935793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).