(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride

C26H32Cl2SiZr-2 — CID 87464901

About (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride

(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 87464901) has the molecular formula C26H32Cl2SiZr-2 and a molecular weight of 534.76 g/mol. Its IUPAC name is (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
• PubChem CID: 87464901
• Molecular Formula: C26H32Cl2SiZr-2
• Molecular Weight: 534.76 g/mol
• Exact Mass: 532.07
• IUPAC Name: (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
• SMILES: CC(C)=[Zr+2].CC1=[C-]C(C)C=C1[Si](C)(C)C.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12
• InChI: InChI=1S/C13H9.C10H17Si.C3H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-6-9(2)10(7-8)11(3,4)5;1-3-2;;;/h1-9H;7-8H,1-5H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: NFKSRTXDEUZHMQ-UHFFFAOYSA-L
• XLogP: 1.65
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.76
LogP ≤ 5	1.65
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 (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?

The IUPAC name of (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride (CID 87464901) is (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride.

What is the SMILES notation for (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?

The canonical SMILES for (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride is CC(C)=[Zr+2].CC1=[C-]C(C)C=C1[Si](C)(C)C.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12.

What is the InChIKey of (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?

The InChIKey is NFKSRTXDEUZHMQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C10H17Si.C3H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-6-9(2)10(7-8)11(3,4)5;1-3-2;;;/h1-9H;7-8H,1-5H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?

(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 534.76 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87464901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).