cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(1-phenylbutyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride

C55H56Cl2Zr-2 — CID 87101974

About cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(1-phenylbutyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride

cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(1-phenylbutyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride (PubChem CID 87101974) has the molecular formula C55H56Cl2Zr-2 and a molecular weight of 879.18 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(1-phenylbutyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(1-phenylbutyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
• PubChem CID: 87101974
• Molecular Formula: C55H56Cl2Zr-2
• Molecular Weight: 879.18 g/mol
• Exact Mass: 876.28
• IUPAC Name: cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(1-phenylbutyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
• SMILES: CCCC(c1ccccc1)c1cc2c([c-]c1C)Cc1cc(C)c(C(CCC)c3ccccc3)cc1-2.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C35H37.C15H14.C5H5.2ClH.Zr/c1-5-13-30(26-15-9-7-10-16-26)32-22-34-28(19-24(32)3)21-29-20-25(4)33(23-35(29)34)31(14-6-2)27-17-11-8-12-18-27;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h7-12,15-19,22-23,30-31H,5-6,13-14,21H2,1-4H3;1-6,8-11H,12-13H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: ZJUKEWNPWYJUNY-UHFFFAOYSA-L
• XLogP: 8.04
• TPSA: 0.00 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.18
LogP ≤ 5	8.04
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;2,7-dimethyl-3,6-bis(1-phenylbutyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride?

The IUPAC name of cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(1-phenylbutyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride (CID 87101974) is cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(1-phenylbutyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride.

What is the SMILES notation for cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(1-phenylbutyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride?

The canonical SMILES for cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(1-phenylbutyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride is CCCC(c1ccccc1)c1cc2c([c-]c1C)Cc1cc(C)c(C(CCC)c3ccccc3)cc1-2.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(1-phenylbutyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride?

The InChIKey is ZJUKEWNPWYJUNY-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H37.C15H14.C5H5.2ClH.Zr/c1-5-13-30(26-15-9-7-10-16-26)32-22-34-28(19-24(32)3)21-29-20-25(4)33(23-35(29)34)31(14-6-2)27-17-11-8-12-18-27;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h7-12,15-19,22-23,30-31H,5-6,13-14,21H2,1-4H3;1-6,8-11H,12-13H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(1-phenylbutyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride?

cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(1-phenylbutyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride has a molecular weight of 879.18 g/mol, XLogP of 8.04, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(1-phenylbutyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87101974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).