cyclopenta-1,3-diene;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride

C48H55Cl2F3Zr-2 — CID 87102277

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

cyclopenta-1,3-diene;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride (PubChem CID 87102277) has the molecular formula C48H55Cl2F3Zr-2 and a molecular weight of 851.09 g/mol. Its IUPAC name is cyclopenta-1,3-diene;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride
• PubChem CID: 87102277
• Molecular Formula: C48H55Cl2F3Zr-2
• Molecular Weight: 851.09 g/mol
• Exact Mass: 848.27
• IUPAC Name: cyclopenta-1,3-diene;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride
• SMILES: CC(C)(C)c1cc2[cH-]c3cc(C(C)(C)C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.FC(F)(F)c1cccc(C(=[Zr+2])c2ccccc2)c1.[C-]1=CC=CC1.[Cl-].[Cl-]
• InChI: InChI=1S/C29H41.C14H9F3.C5H5.2ClH.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;15-14(16,17)13-8-4-7-12(10-13)9-11-5-2-1-3-6-11;1-2-4-5-3-1;;;/h13-17H,1-12H3;1-8,10H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: NTDUDNNRRFWRHI-UHFFFAOYSA-L
• XLogP: 8.04
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.09
LogP ≤ 5	8.04
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 cyclopenta-1,3-diene;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride?

The IUPAC name of cyclopenta-1,3-diene;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride (CID 87102277) is cyclopenta-1,3-diene;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride.

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

The canonical SMILES for cyclopenta-1,3-diene;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride is CC(C)(C)c1cc2[cH-]c3cc(C(C)(C)C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.FC(F)(F)c1cccc(C(=[Zr+2])c2ccccc2)c1.[C-]1=CC=CC1.[Cl-].[Cl-].

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

The InChIKey is NTDUDNNRRFWRHI-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H41.C14H9F3.C5H5.2ClH.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;15-14(16,17)13-8-4-7-12(10-13)9-11-5-2-1-3-6-11;1-2-4-5-3-1;;;/h13-17H,1-12H3;1-8,10H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.

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

cyclopenta-1,3-diene;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride has a molecular weight of 851.09 g/mol, XLogP of 8.04, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,3-diene;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87102277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).