2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;3-tert-butyl-1-propylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride

C51H56Cl2Zr-2 — CID 158805646

About 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;3-tert-butyl-1-propylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride

2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;3-tert-butyl-1-propylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride (PubChem CID 158805646) has the molecular formula C51H56Cl2Zr-2 and a molecular weight of 831.14 g/mol. Its IUPAC name is 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;3-tert-butyl-1-propylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;3-tert-butyl-1-propylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride
• PubChem CID: 158805646
• Molecular Formula: C51H56Cl2Zr-2
• Molecular Weight: 831.14 g/mol
• Exact Mass: 828.28
• IUPAC Name: 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;3-tert-butyl-1-propylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride
• SMILES: CC(=[Zr+2])c1ccccc1.CCCc1cc(C(C)(C)C)c[cH-]1.Cc1cc(C)c(-c2[c-]c3c(cc2)-c2ccc(-c4c(C)cc(C)cc4C)cc2C3)c(C)c1.[Cl-].[Cl-]
• InChI: InChI=1S/C31H29.C12H19.C8H8.2ClH.Zr/c1-18-11-20(3)30(21(4)12-18)24-7-9-28-26(15-24)17-27-16-25(8-10-29(27)28)31-22(5)13-19(2)14-23(31)6;1-5-6-10-7-8-11(9-10)12(2,3)4;1-2-8-6-4-3-5-7-8;;;/h7-15H,17H2,1-6H3;7-9H,5-6H2,1-4H3;3-7H,1H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: UMNIRNZQCQMCRX-UHFFFAOYSA-L
• XLogP: 7.68
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.14
LogP ≤ 5	7.68
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 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;3-tert-butyl-1-propylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride?

The IUPAC name of 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;3-tert-butyl-1-propylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride (CID 158805646) is 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;3-tert-butyl-1-propylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride.

What is the SMILES notation for 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;3-tert-butyl-1-propylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride?

The canonical SMILES for 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;3-tert-butyl-1-propylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride is CC(=[Zr+2])c1ccccc1.CCCc1cc(C(C)(C)C)c[cH-]1.Cc1cc(C)c(-c2[c-]c3c(cc2)-c2ccc(-c4c(C)cc(C)cc4C)cc2C3)c(C)c1.[Cl-].[Cl-].

What is the InChIKey of 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;3-tert-butyl-1-propylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride?

The InChIKey is UMNIRNZQCQMCRX-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H29.C12H19.C8H8.2ClH.Zr/c1-18-11-20(3)30(21(4)12-18)24-7-9-28-26(15-24)17-27-16-25(8-10-29(27)28)31-22(5)13-19(2)14-23(31)6;1-5-6-10-7-8-11(9-10)12(2,3)4;1-2-8-6-4-3-5-7-8;;;/h7-15H,17H2,1-6H3;7-9H,5-6H2,1-4H3;3-7H,1H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;3-tert-butyl-1-propylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride?

2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;3-tert-butyl-1-propylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride has a molecular weight of 831.14 g/mol, XLogP of 7.68, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;3-tert-butyl-1-propylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride is sourced from PubChem (CID 158805646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).