benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride

C46H54Cl2Zr-2 — CID 87215904

About benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride

benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride (PubChem CID 87215904) has the molecular formula C46H54Cl2Zr-2 and a molecular weight of 769.07 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

• Compound Name: benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride
• PubChem CID: 87215904
• Molecular Formula: C46H54Cl2Zr-2
• Molecular Weight: 769.07 g/mol
• Exact Mass: 766.27
• IUPAC Name: benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride
• SMILES: CC1[C-]=CC(C(C)(C)C)=C1.Cc1cc2[cH-]c3cc(C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H29.C13H10.C10H15.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-5-6-9(7-8)10(2,3)4;;;/h9-13H,1-8H3;1-10H;6-8H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: AYFGGKDSWAVUHX-UHFFFAOYSA-L
• XLogP: 6.70
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.07
LogP ≤ 5	6.70
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 benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride?

The IUPAC name of benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride (CID 87215904) is benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride.

What is the SMILES notation for benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride?

The canonical SMILES for benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride is CC1[C-]=CC(C(C)(C)C)=C1.Cc1cc2[cH-]c3cc(C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.

What is the InChIKey of benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride?

The InChIKey is AYFGGKDSWAVUHX-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H29.C13H10.C10H15.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-5-6-9(7-8)10(2,3)4;;;/h9-13H,1-8H3;1-10H;6-8H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride?

benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride has a molecular weight of 769.07 g/mol, XLogP of 6.70, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87215904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).