(8-cyclopenta-1,3-dien-1-yl-5-ethoxy-6-methyl-7-methylidene-9H-fluoren-9-id-4-yl)oxy-trimethylsilane;zirconium(3+);dichloride

C25H27Cl2O2SiZr — CID 87936189

About (8-cyclopenta-1,3-dien-1-yl-5-ethoxy-6-methyl-7-methylidene-9H-fluoren-9-id-4-yl)oxy-trimethylsilane;zirconium(3+);dichloride

(8-cyclopenta-1,3-dien-1-yl-5-ethoxy-6-methyl-7-methylidene-9H-fluoren-9-id-4-yl)oxy-trimethylsilane;zirconium(3+);dichloride (PubChem CID 87936189) has the molecular formula C25H27Cl2O2SiZr and a molecular weight of 549.71 g/mol. Its IUPAC name is (8-cyclopenta-1,3-dien-1-yl-5-ethoxy-6-methyl-7-methylidene-9H-fluoren-9-id-4-yl)oxy-trimethylsilane;zirconium(3+);dichloride.

Molecular Properties

• Compound Name: (8-cyclopenta-1,3-dien-1-yl-5-ethoxy-6-methyl-7-methylidene-9H-fluoren-9-id-4-yl)oxy-trimethylsilane;zirconium(3+);dichloride
• PubChem CID: 87936189
• Molecular Formula: C25H27Cl2O2SiZr
• Molecular Weight: 549.71 g/mol
• Exact Mass: 547.02
• IUPAC Name: (8-cyclopenta-1,3-dien-1-yl-5-ethoxy-6-methyl-7-methylidene-9H-fluoren-9-id-4-yl)oxy-trimethylsilane;zirconium(3+);dichloride
• SMILES: C=c1c(C)c(OCC)c2c(c1C1=CC=CC1)[C-]=c1cccc(O[Si](C)(C)C)c1=2.[Cl-].[Cl-].[Zr+3]
• InChI: InChI=1S/C25H27O2Si.2ClH.Zr/c1-7-26-25-17(3)16(2)22(18-11-8-9-12-18)20-15-19-13-10-14-21(23(19)24(20)25)27-28(4,5)6;;;/h8-11,13-14H,2,7,12H2,1,3-6H3;2*1H;/q-1;;;+3/p-2
• InChIKey: PJZJZFWPRQFNRH-UHFFFAOYSA-L
• XLogP: -1.33
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 (8-cyclopenta-1,3-dien-1-yl-5-ethoxy-6-methyl-7-methylidene-9H-fluoren-9-id-4-yl)oxy-trimethylsilane;zirconium(3+);dichloride?

The IUPAC name of (8-cyclopenta-1,3-dien-1-yl-5-ethoxy-6-methyl-7-methylidene-9H-fluoren-9-id-4-yl)oxy-trimethylsilane;zirconium(3+);dichloride (CID 87936189) is (8-cyclopenta-1,3-dien-1-yl-5-ethoxy-6-methyl-7-methylidene-9H-fluoren-9-id-4-yl)oxy-trimethylsilane;zirconium(3+);dichloride.

What is the SMILES notation for (8-cyclopenta-1,3-dien-1-yl-5-ethoxy-6-methyl-7-methylidene-9H-fluoren-9-id-4-yl)oxy-trimethylsilane;zirconium(3+);dichloride?

The canonical SMILES for (8-cyclopenta-1,3-dien-1-yl-5-ethoxy-6-methyl-7-methylidene-9H-fluoren-9-id-4-yl)oxy-trimethylsilane;zirconium(3+);dichloride is C=c1c(C)c(OCC)c2c(c1C1=CC=CC1)[C-]=c1cccc(O[Si](C)(C)C)c1=2.[Cl-].[Cl-].[Zr+3].

What is the InChIKey of (8-cyclopenta-1,3-dien-1-yl-5-ethoxy-6-methyl-7-methylidene-9H-fluoren-9-id-4-yl)oxy-trimethylsilane;zirconium(3+);dichloride?

The InChIKey is PJZJZFWPRQFNRH-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H27O2Si.2ClH.Zr/c1-7-26-25-17(3)16(2)22(18-11-8-9-12-18)20-15-19-13-10-14-21(23(19)24(20)25)27-28(4,5)6;;;/h8-11,13-14H,2,7,12H2,1,3-6H3;2*1H;/q-1;;;+3/p-2.

What are the key properties of (8-cyclopenta-1,3-dien-1-yl-5-ethoxy-6-methyl-7-methylidene-9H-fluoren-9-id-4-yl)oxy-trimethylsilane;zirconium(3+);dichloride?

(8-cyclopenta-1,3-dien-1-yl-5-ethoxy-6-methyl-7-methylidene-9H-fluoren-9-id-4-yl)oxy-trimethylsilane;zirconium(3+);dichloride has a molecular weight of 549.71 g/mol, XLogP of -1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8-cyclopenta-1,3-dien-1-yl-5-ethoxy-6-methyl-7-methylidene-9H-fluoren-9-id-4-yl)oxy-trimethylsilane;zirconium(3+);dichloride is sourced from PubChem (CID 87936189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).