bis(4,5-dimethylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)

C30H32F6O2SiZr — CID 87776716

About bis(4,5-dimethylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)

bis(4,5-dimethylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+) (PubChem CID 87776716) has the molecular formula C30H32F6O2SiZr and a molecular weight of 657.88 g/mol. Its IUPAC name is bis(4,5-dimethylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+).

Molecular Properties

• Compound Name: bis(4,5-dimethylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)
• PubChem CID: 87776716
• Molecular Formula: C30H32F6O2SiZr
• Molecular Weight: 657.88 g/mol
• Exact Mass: 656.11
• IUPAC Name: bis(4,5-dimethylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)
• SMILES: CC1=C(C)C([Si](C)(C)C2=[C-]CC(C)=C2C)=[C-]C1.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr+2]
• InChI: InChI=1S/C16H22Si.2C7H5F3O.Zr/c1-11-7-9-15(13(11)3)17(5,6)16-10-8-12(2)14(16)4;2*8-7(9,10)5-1-3-6(11)4-2-5;/h7-8H2,1-6H3;2*1-4,11H;/q-2;;;+2
• InChIKey: CKBJOQFRIXPOHE-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.88
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of bis(4,5-dimethylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)?

The IUPAC name of bis(4,5-dimethylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+) (CID 87776716) is bis(4,5-dimethylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+).

What is the SMILES notation for bis(4,5-dimethylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)?

The canonical SMILES for bis(4,5-dimethylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+) is CC1=C(C)C([Si](C)(C)C2=[C-]CC(C)=C2C)=[C-]C1.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr+2].

What is the InChIKey of bis(4,5-dimethylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)?

The InChIKey is CKBJOQFRIXPOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Si.2C7H5F3O.Zr/c1-11-7-9-15(13(11)3)17(5,6)16-10-8-12(2)14(16)4;2*8-7(9,10)5-1-3-6(11)4-2-5;/h7-8H2,1-6H3;2*1-4,11H;/q-2;;;+2.

What are the key properties of bis(4,5-dimethylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)?

bis(4,5-dimethylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+) has a molecular weight of 657.88 g/mol, XLogP of 9.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4,5-dimethylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+) is sourced from PubChem (CID 87776716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).