bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride

C56H68Cl2F6Zr-2 — CID 87215683

About bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride

bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 87215683) has the molecular formula C56H68Cl2F6Zr-2 and a molecular weight of 1017.28 g/mol. Its IUPAC name is bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

• Compound Name: bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride
• PubChem CID: 87215683
• Molecular Formula: C56H68Cl2F6Zr-2
• Molecular Weight: 1017.28 g/mol
• Exact Mass: 1014.37
• IUPAC Name: bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride
• SMILES: CC(C)(C)c1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C(C)(C)C)cc1C2.CCCC1[C-]=CC(C(C)(C)C)=C1.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[Cl-].[Cl-]
• InChI: InChI=1S/C29H41.C15H8F6.C12H19.2ClH.Zr/c1-26(2,3)22-14-18-13-19-15-23(27(4,5)6)25(29(10,11)12)17-21(19)20(18)16-24(22)28(7,8)9;16-14(17,18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-5-6-10-7-8-11(9-10)12(2,3)4;;;/h14,16-17H,13H2,1-12H3;1-6,8-9H;8-10H,5-6H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: KRNBZLHCJBOIRU-UHFFFAOYSA-L
• XLogP: 10.84
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.28
LogP ≤ 5	10.84
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-tert-butyl-5-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

The IUPAC name of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride (CID 87215683) is bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

What is the SMILES notation for bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

The canonical SMILES for bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride is CC(C)(C)c1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C(C)(C)C)cc1C2.CCCC1[C-]=CC(C(C)(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-tert-butyl-5-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

The InChIKey is KRNBZLHCJBOIRU-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H41.C15H8F6.C12H19.2ClH.Zr/c1-26(2,3)22-14-18-13-19-15-23(27(4,5)6)25(29(10,11)12)17-21(19)20(18)16-24(22)28(7,8)9;16-14(17,18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-5-6-10-7-8-11(9-10)12(2,3)4;;;/h14,16-17H,13H2,1-12H3;1-6,8-9H;8-10H,5-6H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 1017.28 g/mol, XLogP of 10.84, 4 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-tert-butyl-5-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 87215683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).