bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide

C51H52F12Zr — CID 87668590

About bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide

bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide (PubChem CID 87668590) has the molecular formula C51H52F12Zr and a molecular weight of 984.18 g/mol. Its IUPAC name is bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide.

Molecular Properties

• Compound Name: bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide
• PubChem CID: 87668590
• Molecular Formula: C51H52F12Zr
• Molecular Weight: 984.18 g/mol
• Exact Mass: 982.29
• IUPAC Name: bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide
• SMILES: CC(C)(C)c1cc2[cH-]c3cc(C(C)(C)C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.FC(F)(F)c1cc(C(=[Zr+2])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[C-]1=CC=CC1
• InChI: InChI=1S/C29H41.C17H6F12.C5H5.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;18-14(19,20)10-2-8(3-11(6-10)15(21,22)23)1-9-4-12(16(24,25)26)7-13(5-9)17(27,28)29;1-2-4-5-3-1;/h13-17H,1-12H3;2-7H;1-3H,4H2;/q-1;;-1;+2
• InChIKey: WLAATMASPOSULM-UHFFFAOYSA-N
• XLogP: 17.08
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.18
LogP ≤ 5	17.08
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[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide?

The IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide (CID 87668590) is bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide.

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

The canonical SMILES for bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide is CC(C)(C)c1cc2[cH-]c3cc(C(C)(C)C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.FC(F)(F)c1cc(C(=[Zr+2])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[C-]1=CC=CC1.

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

The InChIKey is WLAATMASPOSULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41.C17H6F12.C5H5.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;18-14(19,20)10-2-8(3-11(6-10)15(21,22)23)1-9-4-12(16(24,25)26)7-13(5-9)17(27,28)29;1-2-4-5-3-1;/h13-17H,1-12H3;2-7H;1-3H,4H2;/q-1;;-1;+2.

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

bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide has a molecular weight of 984.18 g/mol, XLogP of 17.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide is sourced from PubChem (CID 87668590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).