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

C34H40F6O2SiZr — CID 87775561

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

bis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+) (PubChem CID 87775561) has the molecular formula C34H40F6O2SiZr and a molecular weight of 713.99 g/mol. Its IUPAC name is bis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+).

Molecular Properties

• Compound Name: bis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)
• PubChem CID: 87775561
• Molecular Formula: C34H40F6O2SiZr
• Molecular Weight: 713.99 g/mol
• Exact Mass: 712.17
• IUPAC Name: bis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)
• SMILES: CC(C)(C)C1=[C-]CC=C1[Si](C)(C)C1=CC[C-]=C1C(C)(C)C.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr+2]
• InChI: InChI=1S/C20H30Si.2C7H5F3O.Zr/c1-19(2,3)15-11-9-13-17(15)21(7,8)18-14-10-12-16(18)20(4,5)6;2*8-7(9,10)5-1-3-6(11)4-2-5;/h13-14H,9-10H2,1-8H3;2*1-4,11H;/q-2;;;+2
• InChIKey: RPECHQBJSJDFKQ-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.99
LogP ≤ 5	10.80
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(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)?

The IUPAC name of bis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+) (CID 87775561) is bis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+).

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

The canonical SMILES for bis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+) is CC(C)(C)C1=[C-]CC=C1[Si](C)(C)C1=CC[C-]=C1C(C)(C)C.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr+2].

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

The InChIKey is RPECHQBJSJDFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30Si.2C7H5F3O.Zr/c1-19(2,3)15-11-9-13-17(15)21(7,8)18-14-10-12-16(18)20(4,5)6;2*8-7(9,10)5-1-3-6(11)4-2-5;/h13-14H,9-10H2,1-8H3;2*1-4,11H;/q-2;;;+2.

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

bis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+) has a molecular weight of 713.99 g/mol, XLogP of 10.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+) is sourced from PubChem (CID 87775561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).