benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dichloride

C53H52Cl2Zr-2 — CID 87249093

About benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dichloride

benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dichloride (PubChem CID 87249093) has the molecular formula C53H52Cl2Zr-2 and a molecular weight of 851.13 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dichloride.

Molecular Properties

• Compound Name: benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dichloride
• PubChem CID: 87249093
• Molecular Formula: C53H52Cl2Zr-2
• Molecular Weight: 851.13 g/mol
• Exact Mass: 848.25
• IUPAC Name: benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dichloride
• SMILES: Cc1ccccc1-c1cc2[cH-]c3cc(-c4ccccc4C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H37.C13H10.C5H5.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;/h9-21H,1-8H3;1-10H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: NKYNQURPHFLXAA-UHFFFAOYSA-L
• XLogP: 8.37
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.13
LogP ≤ 5	8.37
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 benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dichloride?

The IUPAC name of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dichloride (CID 87249093) is benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dichloride.

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

The canonical SMILES for benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dichloride is Cc1ccccc1-c1cc2[cH-]c3cc(-c4ccccc4C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.

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

The InChIKey is NKYNQURPHFLXAA-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H37.C13H10.C5H5.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;/h9-21H,1-8H3;1-10H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.

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

benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dichloride has a molecular weight of 851.13 g/mol, XLogP of 8.37, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87249093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).