bis(2-tert-butylcyclopenta-1,3-diene);carbanide;tetrakis(cyclopenta-1,3-diene);silylidenezirconium;bis(zirconium(2+));hexahydrochloride

C40H60Cl6SiZr3-4 — CID 173060860

About bis(2-tert-butylcyclopenta-1,3-diene);carbanide;tetrakis(cyclopenta-1,3-diene);silylidenezirconium;bis(zirconium(2+));hexahydrochloride

bis(2-tert-butylcyclopenta-1,3-diene);carbanide;tetrakis(cyclopenta-1,3-diene);silylidenezirconium;bis(zirconium(2+));hexahydrochloride (PubChem CID 173060860) has the molecular formula C40H60Cl6SiZr3-4 and a molecular weight of 1055.40 g/mol. Its IUPAC name is bis(2-tert-butylcyclopenta-1,3-diene);carbanide;tetrakis(cyclopenta-1,3-diene);silylidenezirconium;bis(zirconium(2+));hexahydrochloride.

Molecular Properties

• Compound Name: bis(2-tert-butylcyclopenta-1,3-diene);carbanide;tetrakis(cyclopenta-1,3-diene);silylidenezirconium;bis(zirconium(2+));hexahydrochloride
• PubChem CID: 173060860
• Molecular Formula: C40H60Cl6SiZr3-4
• Molecular Weight: 1055.40 g/mol
• Exact Mass: 1047.98
• IUPAC Name: bis(2-tert-butylcyclopenta-1,3-diene);carbanide;tetrakis(cyclopenta-1,3-diene);silylidenezirconium;bis(zirconium(2+));hexahydrochloride
• SMILES: CC(C)(C)C1=[C-]CC=C1.CC(C)(C)C1=[C-]CC=C1.Cl.Cl.Cl.Cl.Cl.Cl.[C-]1=CC=CC1.[C-]1=CC=CC1.[C-]1=CC=CC1.[C-]1=CC=CC1.[CH3-].[CH3-].[SiH2]=[Zr].[Zr+2].[Zr+2]
• InChI: InChI=1S/2C9H13.4C5H5.2CH3.6ClH.H2Si.3Zr/c2*1-9(2,3)8-6-4-5-7-8;4*1-2-4-5-3-1;;;;;;;;;;;;/h2*4,6H,5H2,1-3H3;4*1-3H,4H2;2*1H3;6*1H;1H2;;;/q8*-1;;;;;;;;;2*+2
• InChIKey: VIKNRTJTWNVWFF-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 0.00 Ų
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.40
LogP ≤ 5	13.17
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(2-tert-butylcyclopenta-1,3-diene);carbanide;tetrakis(cyclopenta-1,3-diene);silylidenezirconium;bis(zirconium(2+));hexahydrochloride?

The IUPAC name of bis(2-tert-butylcyclopenta-1,3-diene);carbanide;tetrakis(cyclopenta-1,3-diene);silylidenezirconium;bis(zirconium(2+));hexahydrochloride (CID 173060860) is bis(2-tert-butylcyclopenta-1,3-diene);carbanide;tetrakis(cyclopenta-1,3-diene);silylidenezirconium;bis(zirconium(2+));hexahydrochloride.

What is the SMILES notation for bis(2-tert-butylcyclopenta-1,3-diene);carbanide;tetrakis(cyclopenta-1,3-diene);silylidenezirconium;bis(zirconium(2+));hexahydrochloride?

The canonical SMILES for bis(2-tert-butylcyclopenta-1,3-diene);carbanide;tetrakis(cyclopenta-1,3-diene);silylidenezirconium;bis(zirconium(2+));hexahydrochloride is CC(C)(C)C1=[C-]CC=C1.CC(C)(C)C1=[C-]CC=C1.Cl.Cl.Cl.Cl.Cl.Cl.[C-]1=CC=CC1.[C-]1=CC=CC1.[C-]1=CC=CC1.[C-]1=CC=CC1.[CH3-].[CH3-].[SiH2]=[Zr].[Zr+2].[Zr+2].

What is the InChIKey of bis(2-tert-butylcyclopenta-1,3-diene);carbanide;tetrakis(cyclopenta-1,3-diene);silylidenezirconium;bis(zirconium(2+));hexahydrochloride?

The InChIKey is VIKNRTJTWNVWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.4C5H5.2CH3.6ClH.H2Si.3Zr/c2*1-9(2,3)8-6-4-5-7-8;4*1-2-4-5-3-1;;;;;;;;;;;;/h2*4,6H,5H2,1-3H3;4*1-3H,4H2;2*1H3;6*1H;1H2;;;/q8*-1;;;;;;;;;2*+2.

What are the key properties of bis(2-tert-butylcyclopenta-1,3-diene);carbanide;tetrakis(cyclopenta-1,3-diene);silylidenezirconium;bis(zirconium(2+));hexahydrochloride?

bis(2-tert-butylcyclopenta-1,3-diene);carbanide;tetrakis(cyclopenta-1,3-diene);silylidenezirconium;bis(zirconium(2+));hexahydrochloride has a molecular weight of 1055.40 g/mol, XLogP of 13.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-tert-butylcyclopenta-1,3-diene);carbanide;tetrakis(cyclopenta-1,3-diene);silylidenezirconium;bis(zirconium(2+));hexahydrochloride is sourced from PubChem (CID 173060860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).