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

C51H52Cl2Zr-2 — CID 87102229

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

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);dichloride (PubChem CID 87102229) has the molecular formula C51H52Cl2Zr-2 and a molecular weight of 827.11 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);dichloride
• PubChem CID: 87102229
• Molecular Formula: C51H52Cl2Zr-2
• Molecular Weight: 827.11 g/mol
• Exact Mass: 824.25
• IUPAC Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);dichloride
• SMILES: Cc1cc2[cH-]c3cc(C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
• InChI: InChI=1S/C23H18.C23H29.C5H5.2ClH.Zr/c1-3-16-22-18(8-1)10-5-12-20(22)14-7-15-21-13-6-11-19-9-2-4-17-23(19)21;1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-2-4-5-3-1;;;/h1-6,8-13,16-17H,14-15H2;9-13H,1-8H3;1-3H,4H2;2*1H;/q;2*-1;;;+2/p-2
• InChIKey: CQOSBLUSVGZPNU-UHFFFAOYSA-L
• XLogP: 7.73
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.11
LogP ≤ 5	7.73
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-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);dichloride?

The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);dichloride (CID 87102229) is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);dichloride.

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

The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);dichloride is Cc1cc2[cH-]c3cc(C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1cccc2ccccc12)Cc1cccc2ccccc12.

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

The InChIKey is CQOSBLUSVGZPNU-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H18.C23H29.C5H5.2ClH.Zr/c1-3-16-22-18(8-1)10-5-12-20(22)14-7-15-21-13-6-11-19-9-2-4-17-23(19)21;1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-2-4-5-3-1;;;/h1-6,8-13,16-17H,14-15H2;9-13H,1-8H3;1-3H,4H2;2*1H;/q;2*-1;;;+2/p-2.

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

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);dichloride has a molecular weight of 827.11 g/mol, XLogP of 7.73, 4 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-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87102229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).