bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride

C57H54Cl2F6Zr-2 — CID 87214995

About bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride

bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride (PubChem CID 87214995) has the molecular formula C57H54Cl2F6Zr-2 and a molecular weight of 1015.18 g/mol. Its IUPAC name is bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride.

Molecular Properties

• Compound Name: bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride
• PubChem CID: 87214995
• Molecular Formula: C57H54Cl2F6Zr-2
• Molecular Weight: 1015.18 g/mol
• Exact Mass: 1012.26
• IUPAC Name: bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride
• SMILES: CCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc(C)c(-c2ccc3c(c2)[cH-]c2cc(-c4c(C)cc(C)cc4C)ccc23)c(C)c1.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[Cl-].[Cl-]
• InChI: InChI=1S/C31H29.C15H8F6.C11H17.2ClH.Zr/c1-18-11-20(3)30(21(4)12-18)24-7-9-28-26(15-24)17-27-16-25(8-10-29(27)28)31-22(5)13-19(2)14-23(31)6;16-14(17,18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-5-9-6-7-10(8-9)11(2,3)4;;;/h7-17H,1-6H3;1-6,8-9H;7-9H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: AFHQQSFGPLIZEL-UHFFFAOYSA-L
• XLogP: 11.10
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.18
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride?

The IUPAC name of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride (CID 87214995) is bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride.

What is the SMILES notation for bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride?

The canonical SMILES for bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride is CCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc(C)c(-c2ccc3c(c2)[cH-]c2cc(-c4c(C)cc(C)cc4C)ccc23)c(C)c1.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[Cl-].[Cl-].

What is the InChIKey of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride?

The InChIKey is AFHQQSFGPLIZEL-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H29.C15H8F6.C11H17.2ClH.Zr/c1-18-11-20(3)30(21(4)12-18)24-7-9-28-26(15-24)17-27-16-25(8-10-29(27)28)31-22(5)13-19(2)14-23(31)6;16-14(17,18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-5-9-6-7-10(8-9)11(2,3)4;;;/h7-17H,1-6H3;1-6,8-9H;7-9H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride?

bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride has a molecular weight of 1015.18 g/mol, XLogP of 11.10, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 87214995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).