2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride

C52H63Cl2Zr — CID 87070351

About 2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride

2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride (PubChem CID 87070351) has the molecular formula C52H63Cl2Zr and a molecular weight of 850.21 g/mol. Its IUPAC name is 2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride.

Molecular Properties

• Compound Name: 2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride
• PubChem CID: 87070351
• Molecular Formula: C52H63Cl2Zr
• Molecular Weight: 850.21 g/mol
• Exact Mass: 847.34
• IUPAC Name: 2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride
• SMILES: CC1C=C(C(C)(C)C)C=C1c1c2c(cc(C(C)(C)C)c1=C(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1)=c1cc(C(C)(C)C)ccc1=[C-]2.[Cl-].[Cl-].[Zr+3]
• InChI: InChI=1S/C52H63.2ClH.Zr/c1-32-27-39(51(11,12)13)30-40(32)46-43-28-35-21-26-38(50(8,9)10)29-41(35)42(43)31-44(52(14,15)16)47(46)45(33-17-22-36(23-18-33)48(2,3)4)34-19-24-37(25-20-34)49(5,6)7;;;/h17-27,29-32H,1-16H3;2*1H;/q-1;;;+3/p-2
• InChIKey: JEGMSWMBEHHQEE-UHFFFAOYSA-L
• XLogP: 6.44
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.21
LogP ≤ 5	6.44
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 2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride?

The IUPAC name of 2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride (CID 87070351) is 2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride.

What is the SMILES notation for 2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride?

The canonical SMILES for 2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride is CC1C=C(C(C)(C)C)C=C1c1c2c(cc(C(C)(C)C)c1=C(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1)=c1cc(C(C)(C)C)ccc1=[C-]2.[Cl-].[Cl-].[Zr+3].

What is the InChIKey of 2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride?

The InChIKey is JEGMSWMBEHHQEE-UHFFFAOYSA-L. The full InChI is InChI=1S/C52H63.2ClH.Zr/c1-32-27-39(51(11,12)13)30-40(32)46-43-28-35-21-26-38(50(8,9)10)29-41(35)42(43)31-44(52(14,15)16)47(46)45(33-17-22-36(23-18-33)48(2,3)4)34-19-24-37(25-20-34)49(5,6)7;;;/h17-27,29-32H,1-16H3;2*1H;/q-1;;;+3/p-2.

What are the key properties of 2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride?

2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride has a molecular weight of 850.21 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride is sourced from PubChem (CID 87070351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).