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

C80H68Cl2SiZr-2 — CID 158738733

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

dimethylsilylidenezirconium(2+);bis(1-[7-naphthalen-1-yl-2-(2-phenylbutyl)-1H-inden-1-id-4-yl]naphthalene);dichloride (PubChem CID 158738733) has the molecular formula C80H68Cl2SiZr-2 and a molecular weight of 1219.64 g/mol. Its IUPAC name is dimethylsilylidenezirconium(2+);bis(1-[7-naphthalen-1-yl-2-(2-phenylbutyl)-1H-inden-1-id-4-yl]naphthalene);dichloride.

Molecular Properties

• Compound Name: dimethylsilylidenezirconium(2+);bis(1-[7-naphthalen-1-yl-2-(2-phenylbutyl)-1H-inden-1-id-4-yl]naphthalene);dichloride
• PubChem CID: 158738733
• Molecular Formula: C80H68Cl2SiZr-2
• Molecular Weight: 1219.64 g/mol
• Exact Mass: 1216.35
• IUPAC Name: dimethylsilylidenezirconium(2+);bis(1-[7-naphthalen-1-yl-2-(2-phenylbutyl)-1H-inden-1-id-4-yl]naphthalene);dichloride
• SMILES: CCC(Cc1cc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2[cH-]1)c1ccccc1.CCC(Cc1cc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2[cH-]1)c1ccccc1.C[Si](C)=[Zr+2].[Cl-].[Cl-]
• InChI: InChI=1S/2C39H31.C2H6Si.2ClH.Zr/c2*1-2-28(29-12-4-3-5-13-29)24-27-25-38-36(34-20-10-16-30-14-6-8-18-32(30)34)22-23-37(39(38)26-27)35-21-11-17-31-15-7-9-19-33(31)35;1-3-2;;;/h2*3-23,25-26,28H,2,24H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: UEGQCEXGAJEYFS-UHFFFAOYSA-L
• XLogP: 16.66
• TPSA: 0.00 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1219.64
LogP ≤ 5	16.66
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 dimethylsilylidenezirconium(2+);bis(1-[7-naphthalen-1-yl-2-(2-phenylbutyl)-1H-inden-1-id-4-yl]naphthalene);dichloride?

The IUPAC name of dimethylsilylidenezirconium(2+);bis(1-[7-naphthalen-1-yl-2-(2-phenylbutyl)-1H-inden-1-id-4-yl]naphthalene);dichloride (CID 158738733) is dimethylsilylidenezirconium(2+);bis(1-[7-naphthalen-1-yl-2-(2-phenylbutyl)-1H-inden-1-id-4-yl]naphthalene);dichloride.

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

The canonical SMILES for dimethylsilylidenezirconium(2+);bis(1-[7-naphthalen-1-yl-2-(2-phenylbutyl)-1H-inden-1-id-4-yl]naphthalene);dichloride is CCC(Cc1cc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2[cH-]1)c1ccccc1.CCC(Cc1cc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2[cH-]1)c1ccccc1.C[Si](C)=[Zr+2].[Cl-].[Cl-].

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

The InChIKey is UEGQCEXGAJEYFS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C39H31.C2H6Si.2ClH.Zr/c2*1-2-28(29-12-4-3-5-13-29)24-27-25-38-36(34-20-10-16-30-14-6-8-18-32(30)34)22-23-37(39(38)26-27)35-21-11-17-31-15-7-9-19-33(31)35;1-3-2;;;/h2*3-23,25-26,28H,2,24H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.

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

dimethylsilylidenezirconium(2+);bis(1-[7-naphthalen-1-yl-2-(2-phenylbutyl)-1H-inden-1-id-4-yl]naphthalene);dichloride has a molecular weight of 1219.64 g/mol, XLogP of 16.66, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for dimethylsilylidenezirconium(2+);bis(1-[7-naphthalen-1-yl-2-(2-phenylbutyl)-1H-inden-1-id-4-yl]naphthalene);dichloride is sourced from PubChem (CID 158738733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).