cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-9H-fluoren-9-ide;2,6-dimethylheptan-4-ylidenezirconium(2+);dichloride

C55H60Cl2Zr-2 — CID 87102287

About cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-9H-fluoren-9-ide;2,6-dimethylheptan-4-ylidenezirconium(2+);dichloride

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-9H-fluoren-9-ide;2,6-dimethylheptan-4-ylidenezirconium(2+);dichloride (PubChem CID 87102287) has the molecular formula C55H60Cl2Zr-2 and a molecular weight of 883.22 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-9H-fluoren-9-ide;2,6-dimethylheptan-4-ylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-9H-fluoren-9-ide;2,6-dimethylheptan-4-ylidenezirconium(2+);dichloride
• PubChem CID: 87102287
• Molecular Formula: C55H60Cl2Zr-2
• Molecular Weight: 883.22 g/mol
• Exact Mass: 880.31
• IUPAC Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-9H-fluoren-9-ide;2,6-dimethylheptan-4-ylidenezirconium(2+);dichloride
• SMILES: CC(C)(C)c1cc2c(cc1-c1cccc3ccccc13)[cH-]c1cc(-c3cccc4ccccc34)c(C(C)(C)C)cc12.CC(C)CC(=[Zr+2])CC(C)C.[C-]1=CC=CC1.[Cl-].[Cl-]
• InChI: InChI=1S/C41H37.C9H18.C5H5.2ClH.Zr/c1-40(2,3)38-24-34-28(22-36(38)32-19-11-15-26-13-7-9-17-30(26)32)21-29-23-37(39(25-35(29)34)41(4,5)6)33-20-12-16-27-14-8-10-18-31(27)33;1-8(2)6-5-7-9(3)4;1-2-4-5-3-1;;;/h7-25H,1-6H3;8-9H,6-7H2,1-4H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: HNUNRDJGIJULCN-UHFFFAOYSA-L
• XLogP: 10.06
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.22
LogP ≤ 5	10.06
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;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-9H-fluoren-9-ide;2,6-dimethylheptan-4-ylidenezirconium(2+);dichloride?

The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-9H-fluoren-9-ide;2,6-dimethylheptan-4-ylidenezirconium(2+);dichloride (CID 87102287) is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-9H-fluoren-9-ide;2,6-dimethylheptan-4-ylidenezirconium(2+);dichloride.

What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-9H-fluoren-9-ide;2,6-dimethylheptan-4-ylidenezirconium(2+);dichloride?

The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-9H-fluoren-9-ide;2,6-dimethylheptan-4-ylidenezirconium(2+);dichloride is CC(C)(C)c1cc2c(cc1-c1cccc3ccccc13)[cH-]c1cc(-c3cccc4ccccc34)c(C(C)(C)C)cc12.CC(C)CC(=[Zr+2])CC(C)C.[C-]1=CC=CC1.[Cl-].[Cl-].

What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-9H-fluoren-9-ide;2,6-dimethylheptan-4-ylidenezirconium(2+);dichloride?

The InChIKey is HNUNRDJGIJULCN-UHFFFAOYSA-L. The full InChI is InChI=1S/C41H37.C9H18.C5H5.2ClH.Zr/c1-40(2,3)38-24-34-28(22-36(38)32-19-11-15-26-13-7-9-17-30(26)32)21-29-23-37(39(25-35(29)34)41(4,5)6)33-20-12-16-27-14-8-10-18-31(27)33;1-8(2)6-5-7-9(3)4;1-2-4-5-3-1;;;/h7-25H,1-6H3;8-9H,6-7H2,1-4H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-9H-fluoren-9-ide;2,6-dimethylheptan-4-ylidenezirconium(2+);dichloride?

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-9H-fluoren-9-ide;2,6-dimethylheptan-4-ylidenezirconium(2+);dichloride has a molecular weight of 883.22 g/mol, XLogP of 10.06, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-9H-fluoren-9-ide;2,6-dimethylheptan-4-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87102287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).