cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dinaphthalen-2-ylmethylidenezirconium(2+);dichloride

C59H52Cl2Zr-2 — CID 160545660

About cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dinaphthalen-2-ylmethylidenezirconium(2+);dichloride

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dinaphthalen-2-ylmethylidenezirconium(2+);dichloride (PubChem CID 160545660) has the molecular formula C59H52Cl2Zr-2 and a molecular weight of 923.20 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dinaphthalen-2-ylmethylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dinaphthalen-2-ylmethylidenezirconium(2+);dichloride
• PubChem CID: 160545660
• Molecular Formula: C59H52Cl2Zr-2
• Molecular Weight: 923.20 g/mol
• Exact Mass: 920.25
• IUPAC Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dinaphthalen-2-ylmethylidenezirconium(2+);dichloride
• SMILES: CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.[Cl-].[Cl-].[Zr+2]=C(c1ccc2ccccc2c1)c1ccc2ccccc2c1.c1cc[cH-]c1
• InChI: InChI=1S/C33H33.C21H14.C5H5.2ClH.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;1-3-7-20-14-16(9-11-18(20)5-1)13-17-10-12-19-6-2-4-8-21(19)15-17;1-2-4-5-3-1;;;/h7-16,18,20-21H,17H2,1-6H3;1-12,14-15H;1-5H;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: MPUYNAOXNXGHJC-UHFFFAOYSA-L
• XLogP: 9.51
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.20
LogP ≤ 5	9.51
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-diphenyl-1,9-dihydrofluoren-1-ide;dinaphthalen-2-ylmethylidenezirconium(2+);dichloride?

The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dinaphthalen-2-ylmethylidenezirconium(2+);dichloride (CID 160545660) is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dinaphthalen-2-ylmethylidenezirconium(2+);dichloride.

What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dinaphthalen-2-ylmethylidenezirconium(2+);dichloride?

The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dinaphthalen-2-ylmethylidenezirconium(2+);dichloride is CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.[Cl-].[Cl-].[Zr+2]=C(c1ccc2ccccc2c1)c1ccc2ccccc2c1.c1cc[cH-]c1.

What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dinaphthalen-2-ylmethylidenezirconium(2+);dichloride?

The InChIKey is MPUYNAOXNXGHJC-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H33.C21H14.C5H5.2ClH.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;1-3-7-20-14-16(9-11-18(20)5-1)13-17-10-12-19-6-2-4-8-21(19)15-17;1-2-4-5-3-1;;;/h7-16,18,20-21H,17H2,1-6H3;1-12,14-15H;1-5H;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dinaphthalen-2-ylmethylidenezirconium(2+);dichloride?

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dinaphthalen-2-ylmethylidenezirconium(2+);dichloride has a molecular weight of 923.20 g/mol, XLogP of 9.51, 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-diphenyl-1,9-dihydrofluoren-1-ide;dinaphthalen-2-ylmethylidenezirconium(2+);dichloride is sourced from PubChem (CID 160545660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).