[4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride

C20H25Cl2O2Si2Zr — CID 87936120

About [4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride

[4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride (PubChem CID 87936120) has the molecular formula C20H25Cl2O2Si2Zr and a molecular weight of 515.72 g/mol. Its IUPAC name is [4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride.

Molecular Properties

• Compound Name: [4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride
• PubChem CID: 87936120
• Molecular Formula: C20H25Cl2O2Si2Zr
• Molecular Weight: 515.72 g/mol
• Exact Mass: 512.98
• IUPAC Name: [4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride
• SMILES: C[Si](C)(C)OCOC1=CCC(c2cccc3[cH-]c4c(c23)[Si]4(C)C)=C1.[Cl-].[Cl-].[Zr+3]
• InChI: InChI=1S/C20H25O2Si2.2ClH.Zr/c1-23(2,3)22-13-21-16-10-9-14(11-16)17-8-6-7-15-12-18-20(19(15)17)24(18,4)5;;;/h6-8,10-12H,9,13H2,1-5H3;2*1H;/q-1;;;+3/p-2
• InChIKey: AEDZFNNITYTISQ-UHFFFAOYSA-L
• XLogP: -1.80
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.72
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride?

The IUPAC name of [4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride (CID 87936120) is [4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride.

What is the SMILES notation for [4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride?

The canonical SMILES for [4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride is C[Si](C)(C)OCOC1=CCC(c2cccc3[cH-]c4c(c23)[Si]4(C)C)=C1.[Cl-].[Cl-].[Zr+3].

What is the InChIKey of [4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride?

The InChIKey is AEDZFNNITYTISQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H25O2Si2.2ClH.Zr/c1-23(2,3)22-13-21-16-10-9-14(11-16)17-8-6-7-15-12-18-20(19(15)17)24(18,4)5;;;/h6-8,10-12H,9,13H2,1-5H3;2*1H;/q-1;;;+3/p-2.

What are the key properties of [4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride?

[4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride has a molecular weight of 515.72 g/mol, XLogP of -1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,1-dimethyl-6H-indeno[1,2-b]siliren-6-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride is sourced from PubChem (CID 87936120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).