bis(1-(2-butan-2-yl-7-naphthalen-1-yl-1H-inden-1-id-4-yl)naphthalene);dimethylsilylidenezirconium(2+);dichloride

C68H60Cl2SiZr-2 — CID 159974336

About bis(1-(2-butan-2-yl-7-naphthalen-1-yl-1H-inden-1-id-4-yl)naphthalene);dimethylsilylidenezirconium(2+);dichloride

bis(1-(2-butan-2-yl-7-naphthalen-1-yl-1H-inden-1-id-4-yl)naphthalene);dimethylsilylidenezirconium(2+);dichloride (PubChem CID 159974336) has the molecular formula C68H60Cl2SiZr-2 and a molecular weight of 1067.44 g/mol. Its IUPAC name is bis(1-(2-butan-2-yl-7-naphthalen-1-yl-1H-inden-1-id-4-yl)naphthalene);dimethylsilylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: bis(1-(2-butan-2-yl-7-naphthalen-1-yl-1H-inden-1-id-4-yl)naphthalene);dimethylsilylidenezirconium(2+);dichloride
• PubChem CID: 159974336
• Molecular Formula: C68H60Cl2SiZr-2
• Molecular Weight: 1067.44 g/mol
• Exact Mass: 1064.29
• IUPAC Name: bis(1-(2-butan-2-yl-7-naphthalen-1-yl-1H-inden-1-id-4-yl)naphthalene);dimethylsilylidenezirconium(2+);dichloride
• SMILES: CCC(C)c1cc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2[cH-]1.CCC(C)c1cc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2[cH-]1.C[Si](C)=[Zr+2].[Cl-].[Cl-]
• InChI: InChI=1S/2C33H27.C2H6Si.2ClH.Zr/c2*1-3-22(2)25-20-32-30(28-16-8-12-23-10-4-6-14-26(23)28)18-19-31(33(32)21-25)29-17-9-13-24-11-5-7-15-27(24)29;1-3-2;;;/h2*4-22H,3H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: ZFXGUBJOOIZGDQ-UHFFFAOYSA-L
• XLogP: 14.22
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.44
LogP ≤ 5	14.22
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 bis(1-(2-butan-2-yl-7-naphthalen-1-yl-1H-inden-1-id-4-yl)naphthalene);dimethylsilylidenezirconium(2+);dichloride?

The IUPAC name of bis(1-(2-butan-2-yl-7-naphthalen-1-yl-1H-inden-1-id-4-yl)naphthalene);dimethylsilylidenezirconium(2+);dichloride (CID 159974336) is bis(1-(2-butan-2-yl-7-naphthalen-1-yl-1H-inden-1-id-4-yl)naphthalene);dimethylsilylidenezirconium(2+);dichloride.

What is the SMILES notation for bis(1-(2-butan-2-yl-7-naphthalen-1-yl-1H-inden-1-id-4-yl)naphthalene);dimethylsilylidenezirconium(2+);dichloride?

The canonical SMILES for bis(1-(2-butan-2-yl-7-naphthalen-1-yl-1H-inden-1-id-4-yl)naphthalene);dimethylsilylidenezirconium(2+);dichloride is CCC(C)c1cc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2[cH-]1.CCC(C)c1cc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2[cH-]1.C[Si](C)=[Zr+2].[Cl-].[Cl-].

What is the InChIKey of bis(1-(2-butan-2-yl-7-naphthalen-1-yl-1H-inden-1-id-4-yl)naphthalene);dimethylsilylidenezirconium(2+);dichloride?

The InChIKey is ZFXGUBJOOIZGDQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C33H27.C2H6Si.2ClH.Zr/c2*1-3-22(2)25-20-32-30(28-16-8-12-23-10-4-6-14-26(23)28)18-19-31(33(32)21-25)29-17-9-13-24-11-5-7-15-27(24)29;1-3-2;;;/h2*4-22H,3H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of bis(1-(2-butan-2-yl-7-naphthalen-1-yl-1H-inden-1-id-4-yl)naphthalene);dimethylsilylidenezirconium(2+);dichloride?

bis(1-(2-butan-2-yl-7-naphthalen-1-yl-1H-inden-1-id-4-yl)naphthalene);dimethylsilylidenezirconium(2+);dichloride has a molecular weight of 1067.44 g/mol, XLogP of 14.22, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-(2-butan-2-yl-7-naphthalen-1-yl-1H-inden-1-id-4-yl)naphthalene);dimethylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 159974336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).