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

C32H32Cl2NSiZr — CID 173072753

About 2-propan-2-yl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-4-phenyl-4-aza-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-phenyl-4-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride (PubChem CID 173072753) has the molecular formula C32H32Cl2NSiZr and a molecular weight of 620.83 g/mol. Its IUPAC name is 2-propan-2-yl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-4-phenyl-4-aza-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-phenyl-4-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride
• PubChem CID: 173072753
• Molecular Formula: C32H32Cl2NSiZr
• Molecular Weight: 620.83 g/mol
• Exact Mass: 618.07
• IUPAC Name: 2-propan-2-yl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-4-phenyl-4-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride
• SMILES: CC(C)c1cc2c(ccc3ccccc32)[cH-]1.CC1=C2c3cn(-c4ccccc4)cc3C1[Si]2(C)C.[Cl-].[Cl-].[Zr+3]
• InChI: InChI=1S/C16H17NSi.C16H15.2ClH.Zr/c1-11-15-13-9-17(12-7-5-4-6-8-12)10-14(13)16(11)18(15,2)3;1-11(2)14-9-13-8-7-12-5-3-4-6-15(12)16(13)10-14;;;/h4-10,15H,1-3H3;3-11H,1-2H3;2*1H;/q;-1;;;+3/p-2
• InChIKey: NDOKTKBFFHNCNT-UHFFFAOYSA-L
• XLogP: 2.99
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.83
LogP ≤ 5	2.99
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-phenyl-4-aza-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-phenyl-4-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride (CID 173072753) is 2-propan-2-yl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-4-phenyl-4-aza-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-phenyl-4-aza-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-phenyl-4-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride is CC(C)c1cc2c(ccc3ccccc32)[cH-]1.CC1=C2c3cn(-c4ccccc4)cc3C1[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-phenyl-4-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride?

The InChIKey is NDOKTKBFFHNCNT-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H17NSi.C16H15.2ClH.Zr/c1-11-15-13-9-17(12-7-5-4-6-8-12)10-14(13)16(11)18(15,2)3;1-11(2)14-9-13-8-7-12-5-3-4-6-15(12)16(13)10-14;;;/h4-10,15H,1-3H3;3-11H,1-2H3;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-phenyl-4-aza-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-phenyl-4-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride has a molecular weight of 620.83 g/mol, XLogP of 2.99, 2 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-phenyl-4-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride is sourced from PubChem (CID 173072753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).