cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1,5-diphenylpentan-3-ylidenezirconium(2+)

C55H56Zr — CID 140528743

About cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1,5-diphenylpentan-3-ylidenezirconium(2+)

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1,5-diphenylpentan-3-ylidenezirconium(2+) (PubChem CID 140528743) has the molecular formula C55H56Zr and a molecular weight of 808.28 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1,5-diphenylpentan-3-ylidenezirconium(2+).

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1,5-diphenylpentan-3-ylidenezirconium(2+)
• PubChem CID: 140528743
• Molecular Formula: C55H56Zr
• Molecular Weight: 808.28 g/mol
• Exact Mass: 806.34
• IUPAC Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1,5-diphenylpentan-3-ylidenezirconium(2+)
• SMILES: CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.[C-]1=CC=CC1.[Zr+2]=C(CCc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C33H33.C17H18.C5H5.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;1-4-10-16(11-5-1)14-8-3-9-15-17-12-6-2-7-13-17;1-2-4-5-3-1;/h7-16,18,20-21H,17H2,1-6H3;1-2,4-7,10-13H,8-9,14-15H2;1-3H,4H2;/q-1;;-1;+2
• InChIKey: JUXBIUCOCMPTPZ-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.28
LogP ≤ 5	14.26
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;1,5-diphenylpentan-3-ylidenezirconium(2+)?

The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1,5-diphenylpentan-3-ylidenezirconium(2+) (CID 140528743) is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1,5-diphenylpentan-3-ylidenezirconium(2+).

What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1,5-diphenylpentan-3-ylidenezirconium(2+)?

The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1,5-diphenylpentan-3-ylidenezirconium(2+) is CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.[C-]1=CC=CC1.[Zr+2]=C(CCc1ccccc1)CCc1ccccc1.

What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1,5-diphenylpentan-3-ylidenezirconium(2+)?

The InChIKey is JUXBIUCOCMPTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33.C17H18.C5H5.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;1-4-10-16(11-5-1)14-8-3-9-15-17-12-6-2-7-13-17;1-2-4-5-3-1;/h7-16,18,20-21H,17H2,1-6H3;1-2,4-7,10-13H,8-9,14-15H2;1-3H,4H2;/q-1;;-1;+2.

What are the key properties of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1,5-diphenylpentan-3-ylidenezirconium(2+)?

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1,5-diphenylpentan-3-ylidenezirconium(2+) has a molecular weight of 808.28 g/mol, XLogP of 14.26, 8 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;1,5-diphenylpentan-3-ylidenezirconium(2+) is sourced from PubChem (CID 140528743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).