cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride

C43H48Cl2Zr-2 — CID 87249229

About cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 87249229) has the molecular formula C43H48Cl2Zr-2 and a molecular weight of 726.99 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
• PubChem CID: 87249229
• Molecular Formula: C43H48Cl2Zr-2
• Molecular Weight: 726.99 g/mol
• Exact Mass: 724.22
• IUPAC Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
• SMILES: CC(C)=[Zr+2].Cc1ccccc1-c1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(-c3ccccc3C)cc1C2.[C-]1=CC=CC1.[Cl-].[Cl-]
• InChI: InChI=1S/C35H37.C5H5.C3H6.2ClH.Zr/c1-22-13-9-11-15-26(22)30-18-24-17-25-19-31(27-16-12-10-14-23(27)2)33(35(6,7)8)21-29(25)28(24)20-32(30)34(3,4)5;1-2-4-5-3-1;1-3-2;;;/h9-16,18,20-21H,17H2,1-8H3;1-3H,4H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: CYMYQOYADFIJOB-UHFFFAOYSA-L
• XLogP: 5.66
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.99
LogP ≤ 5	5.66
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-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?

The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride (CID 87249229) is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride.

What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?

The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride is CC(C)=[Zr+2].Cc1ccccc1-c1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(-c3ccccc3C)cc1C2.[C-]1=CC=CC1.[Cl-].[Cl-].

What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?

The InChIKey is CYMYQOYADFIJOB-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H37.C5H5.C3H6.2ClH.Zr/c1-22-13-9-11-15-26(22)30-18-24-17-25-19-31(27-16-12-10-14-23(27)2)33(35(6,7)8)21-29(25)28(24)20-32(30)34(3,4)5;1-2-4-5-3-1;1-3-2;;;/h9-16,18,20-21H,17H2,1-8H3;1-3H,4H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 726.99 g/mol, XLogP of 5.66, 2 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-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87249229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).