[2,3-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]-trimethylsilane;2,7-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride

C35H54Cl2Si3Zr — CID 87774808

About [2,3-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]-trimethylsilane;2,7-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride

[2,3-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]-trimethylsilane;2,7-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride (PubChem CID 87774808) has the molecular formula C35H54Cl2Si3Zr and a molecular weight of 721.21 g/mol. Its IUPAC name is [2,3-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]-trimethylsilane;2,7-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride.

Molecular Properties

• Compound Name: [2,3-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]-trimethylsilane;2,7-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride
• PubChem CID: 87774808
• Molecular Formula: C35H54Cl2Si3Zr
• Molecular Weight: 721.21 g/mol
• Exact Mass: 718.20
• IUPAC Name: [2,3-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]-trimethylsilane;2,7-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride
• SMILES: CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.C[Si](C)(C)C1=C([Si](C)(C)C)C([Si](C)(C)C)[C-]=C1.[Cl-].[Cl-].[Zr+4]
• InChI: InChI=1S/C21H25.C14H29Si3.2ClH.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;1-15(2,3)12-10-11-13(16(4,5)6)14(12)17(7,8)9;;;/h7-13H,1-6H3;10,13H,1-9H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: XIOIPOLYRGEZDK-UHFFFAOYSA-L
• XLogP: 5.43
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.21
LogP ≤ 5	5.43
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 [2,3-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]-trimethylsilane;2,7-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride?

The IUPAC name of [2,3-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]-trimethylsilane;2,7-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride (CID 87774808) is [2,3-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]-trimethylsilane;2,7-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride.

What is the SMILES notation for [2,3-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]-trimethylsilane;2,7-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride?

The canonical SMILES for [2,3-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]-trimethylsilane;2,7-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.C[Si](C)(C)C1=C([Si](C)(C)C)C([Si](C)(C)C)[C-]=C1.[Cl-].[Cl-].[Zr+4].

What is the InChIKey of [2,3-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]-trimethylsilane;2,7-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride?

The InChIKey is XIOIPOLYRGEZDK-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C14H29Si3.2ClH.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;1-15(2,3)12-10-11-13(16(4,5)6)14(12)17(7,8)9;;;/h7-13H,1-6H3;10,13H,1-9H3;2*1H;/q2*-1;;;+4/p-2.

What are the key properties of [2,3-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]-trimethylsilane;2,7-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride?

[2,3-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]-trimethylsilane;2,7-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride has a molecular weight of 721.21 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]-trimethylsilane;2,7-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride is sourced from PubChem (CID 87774808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).