bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride

C49H60Cl2Zr-2 — CID 87215314

About bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride

bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 87215314) has the molecular formula C49H60Cl2Zr-2 and a molecular weight of 811.15 g/mol. Its IUPAC name is bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

• Compound Name: bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
• PubChem CID: 87215314
• Molecular Formula: C49H60Cl2Zr-2
• Molecular Weight: 811.15 g/mol
• Exact Mass: 808.31
• IUPAC Name: bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
• SMILES: CCC1[C-]=CC(C(C)(C)C)=C1.Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C23H29.C15H14.C11H17.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-5-9-6-7-10(8-9)11(2,3)4;;;/h9,12-13H,11H2,1-8H3;3-10H,1-2H3;7-9H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: PFHTWRVFBZMJLF-UHFFFAOYSA-L
• XLogP: 7.05
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.15
LogP ≤ 5	7.05
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(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?

The IUPAC name of bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride (CID 87215314) is bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride.

What is the SMILES notation for bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?

The canonical SMILES for bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride is CCC1[C-]=CC(C(C)(C)C)=C1.Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-].

What is the InChIKey of bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?

The InChIKey is PFHTWRVFBZMJLF-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H29.C15H14.C11H17.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-5-9-6-7-10(8-9)11(2,3)4;;;/h9,12-13H,11H2,1-8H3;3-10H,1-2H3;7-9H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?

bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 811.15 g/mol, XLogP of 7.05, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 87215314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).