bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride

C56H74Cl2Zr-2 — CID 159641027

About bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride

bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 159641027) has the molecular formula C56H74Cl2Zr-2 and a molecular weight of 909.34 g/mol. Its IUPAC name is bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

• Compound Name: bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride
• PubChem CID: 159641027
• Molecular Formula: C56H74Cl2Zr-2
• Molecular Weight: 909.34 g/mol
• Exact Mass: 906.42
• IUPAC Name: bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-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.CCCc1cc(C(C)(C)C)c[cH-]1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C29H41.C15H14.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;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-5-6-10-7-8-11(9-10)12(2,3)4;;;/h14,16-17H,13H2,1-12H3;3-10H,1-2H3;7-9H,5-6H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: JYGJDBOVCOACMT-UHFFFAOYSA-L
• XLogP: 9.33
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.34
LogP ≤ 5	9.33
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+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

The IUPAC name of bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride (CID 159641027) is bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

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

The canonical SMILES for bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-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.CCCc1cc(C(C)(C)C)c[cH-]1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-].

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

The InChIKey is JYGJDBOVCOACMT-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H41.C15H14.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;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-5-6-10-7-8-11(9-10)12(2,3)4;;;/h14,16-17H,13H2,1-12H3;3-10H,1-2H3;7-9H,5-6H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.

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

bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 909.34 g/mol, XLogP of 9.33, 4 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+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 159641027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).