cyclopentene;1,3-diphenylpropan-2-ylidenezirconium(2+);2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride

C49H62Cl2Zr-2 — CID 158423922

About cyclopentene;1,3-diphenylpropan-2-ylidenezirconium(2+);2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride

cyclopentene;1,3-diphenylpropan-2-ylidenezirconium(2+);2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 158423922) has the molecular formula C49H62Cl2Zr-2 and a molecular weight of 813.16 g/mol. Its IUPAC name is cyclopentene;1,3-diphenylpropan-2-ylidenezirconium(2+);2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

• Compound Name: cyclopentene;1,3-diphenylpropan-2-ylidenezirconium(2+);2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride
• PubChem CID: 158423922
• Molecular Formula: C49H62Cl2Zr-2
• Molecular Weight: 813.16 g/mol
• Exact Mass: 810.33
• IUPAC Name: cyclopentene;1,3-diphenylpropan-2-ylidenezirconium(2+);2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride
• SMILES: CC(C)(C)c1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C(C)(C)C)cc1C2.[C-]1=CCCC1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C29H41.C15H14.C5H7.2ClH.Zr/c1-26(2,3)22-14-18-13-19-15-23(27(4,5)6)25(29(10,11)12)17-21(19)20(18)16-24(22)28(7,8)9;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h14,16-17H,13H2,1-12H3;1-6,8-11H,12-13H2;1H,2,4-5H2;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: XWCVRMDCYIVQTL-UHFFFAOYSA-L
• XLogP: 6.98
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.16
LogP ≤ 5	6.98
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 cyclopentene;1,3-diphenylpropan-2-ylidenezirconium(2+);2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

The IUPAC name of cyclopentene;1,3-diphenylpropan-2-ylidenezirconium(2+);2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride (CID 158423922) is cyclopentene;1,3-diphenylpropan-2-ylidenezirconium(2+);2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

What is the SMILES notation for cyclopentene;1,3-diphenylpropan-2-ylidenezirconium(2+);2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

The canonical SMILES for cyclopentene;1,3-diphenylpropan-2-ylidenezirconium(2+);2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride is CC(C)(C)c1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C(C)(C)C)cc1C2.[C-]1=CCCC1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of cyclopentene;1,3-diphenylpropan-2-ylidenezirconium(2+);2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

The InChIKey is XWCVRMDCYIVQTL-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H41.C15H14.C5H7.2ClH.Zr/c1-26(2,3)22-14-18-13-19-15-23(27(4,5)6)25(29(10,11)12)17-21(19)20(18)16-24(22)28(7,8)9;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h14,16-17H,13H2,1-12H3;1-6,8-11H,12-13H2;1H,2,4-5H2;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of cyclopentene;1,3-diphenylpropan-2-ylidenezirconium(2+);2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

cyclopentene;1,3-diphenylpropan-2-ylidenezirconium(2+);2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 813.16 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentene;1,3-diphenylpropan-2-ylidenezirconium(2+);2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 158423922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).