2-propan-2-yl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-4-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride

C26H27Cl2OSiZr — CID 173072831

About 2-propan-2-yl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-4-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride

2-propan-2-yl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-4-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride (PubChem CID 173072831) has the molecular formula C26H27Cl2OSiZr and a molecular weight of 545.72 g/mol. Its IUPAC name is 2-propan-2-yl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-4-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride.

Molecular Properties

• Compound Name: 2-propan-2-yl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-4-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride
• PubChem CID: 173072831
• Molecular Formula: C26H27Cl2OSiZr
• Molecular Weight: 545.72 g/mol
• Exact Mass: 543.03
• IUPAC Name: 2-propan-2-yl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-4-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride
• SMILES: CC(C)c1cc2c(ccc3ccccc32)[cH-]1.CC1=C2c3cocc3C1[Si]2(C)C.[Cl-].[Cl-].[Zr+3]
• InChI: InChI=1S/C16H15.C10H12OSi.2ClH.Zr/c1-11(2)14-9-13-8-7-12-5-3-4-6-15(12)16(13)10-14;1-6-9-7-4-11-5-8(7)10(6)12(9,2)3;;;/h3-11H,1-2H3;4-5,9H,1-3H3;2*1H;/q-1;;;;+3/p-2
• InChIKey: XJUMEJSXFFWSMI-UHFFFAOYSA-L
• XLogP: 1.79
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	1.79
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-propan-2-yl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-4-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride?

The IUPAC name of 2-propan-2-yl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-4-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride (CID 173072831) is 2-propan-2-yl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-4-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride.

What is the SMILES notation for 2-propan-2-yl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-4-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride?

The canonical SMILES for 2-propan-2-yl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-4-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride is CC(C)c1cc2c(ccc3ccccc32)[cH-]1.CC1=C2c3cocc3C1[Si]2(C)C.[Cl-].[Cl-].[Zr+3].

What is the InChIKey of 2-propan-2-yl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-4-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride?

The InChIKey is XJUMEJSXFFWSMI-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H15.C10H12OSi.2ClH.Zr/c1-11(2)14-9-13-8-7-12-5-3-4-6-15(12)16(13)10-14;1-6-9-7-4-11-5-8(7)10(6)12(9,2)3;;;/h3-11H,1-2H3;4-5,9H,1-3H3;2*1H;/q-1;;;;+3/p-2.

What are the key properties of 2-propan-2-yl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-4-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride?

2-propan-2-yl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-4-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride has a molecular weight of 545.72 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propan-2-yl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-4-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride is sourced from PubChem (CID 173072831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).