4-ethyl-2,2-dimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;2-methyl-3H-cyclopenta[a]naphthalen-3-ide;zirconium(3+);dichloride

C25H25Cl2SSiZr — CID 22476496

About 4-ethyl-2,2-dimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;2-methyl-3H-cyclopenta[a]naphthalen-3-ide;zirconium(3+);dichloride

4-ethyl-2,2-dimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;2-methyl-3H-cyclopenta[a]naphthalen-3-ide;zirconium(3+);dichloride (PubChem CID 22476496) has the molecular formula C25H25Cl2SSiZr and a molecular weight of 547.76 g/mol. Its IUPAC name is 4-ethyl-2,2-dimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;2-methyl-3H-cyclopenta[a]naphthalen-3-ide;zirconium(3+);dichloride.

Molecular Properties

• Compound Name: 4-ethyl-2,2-dimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;2-methyl-3H-cyclopenta[a]naphthalen-3-ide;zirconium(3+);dichloride
• PubChem CID: 22476496
• Molecular Formula: C25H25Cl2SSiZr
• Molecular Weight: 547.76 g/mol
• Exact Mass: 544.99
• IUPAC Name: 4-ethyl-2,2-dimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;2-methyl-3H-cyclopenta[a]naphthalen-3-ide;zirconium(3+);dichloride
• SMILES: CCC1=C2C3C(=CC=C3[Si]2(C)C)S1.Cc1cc2c(ccc3ccccc32)[cH-]1.[Cl-].[Cl-].[Zr+3]
• InChI: InChI=1S/C14H11.C11H14SSi.2ClH.Zr/c1-10-8-12-7-6-11-4-2-3-5-13(11)14(12)9-10;1-4-7-11-10-8(12-7)5-6-9(10)13(11,2)3;;;/h2-9H,1H3;5-6,10H,4H2,1-3H3;2*1H;/q-1;;;;+3/p-2
• InChIKey: CUTRSCZPGOKTED-UHFFFAOYSA-L
• XLogP: 1.66
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.76
LogP ≤ 5	1.66
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 4-ethyl-2,2-dimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;2-methyl-3H-cyclopenta[a]naphthalen-3-ide;zirconium(3+);dichloride?

The IUPAC name of 4-ethyl-2,2-dimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;2-methyl-3H-cyclopenta[a]naphthalen-3-ide;zirconium(3+);dichloride (CID 22476496) is 4-ethyl-2,2-dimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;2-methyl-3H-cyclopenta[a]naphthalen-3-ide;zirconium(3+);dichloride.

What is the SMILES notation for 4-ethyl-2,2-dimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;2-methyl-3H-cyclopenta[a]naphthalen-3-ide;zirconium(3+);dichloride?

The canonical SMILES for 4-ethyl-2,2-dimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;2-methyl-3H-cyclopenta[a]naphthalen-3-ide;zirconium(3+);dichloride is CCC1=C2C3C(=CC=C3[Si]2(C)C)S1.Cc1cc2c(ccc3ccccc32)[cH-]1.[Cl-].[Cl-].[Zr+3].

What is the InChIKey of 4-ethyl-2,2-dimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;2-methyl-3H-cyclopenta[a]naphthalen-3-ide;zirconium(3+);dichloride?

The InChIKey is CUTRSCZPGOKTED-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H11.C11H14SSi.2ClH.Zr/c1-10-8-12-7-6-11-4-2-3-5-13(11)14(12)9-10;1-4-7-11-10-8(12-7)5-6-9(10)13(11,2)3;;;/h2-9H,1H3;5-6,10H,4H2,1-3H3;2*1H;/q-1;;;;+3/p-2.

What are the key properties of 4-ethyl-2,2-dimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;2-methyl-3H-cyclopenta[a]naphthalen-3-ide;zirconium(3+);dichloride?

4-ethyl-2,2-dimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;2-methyl-3H-cyclopenta[a]naphthalen-3-ide;zirconium(3+);dichloride has a molecular weight of 547.76 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-2,2-dimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;2-methyl-3H-cyclopenta[a]naphthalen-3-ide;zirconium(3+);dichloride is sourced from PubChem (CID 22476496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).