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

C51H55Cl3Zr-2 — CID 172744188

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

2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1-butyl-3-tert-butylcyclopenta-1,3-diene;(4-chlorophenyl)methylidenezirconium(2+);dichloride (PubChem CID 172744188) has the molecular formula C51H55Cl3Zr-2 and a molecular weight of 865.58 g/mol. Its IUPAC name is 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1-butyl-3-tert-butylcyclopenta-1,3-diene;(4-chlorophenyl)methylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1-butyl-3-tert-butylcyclopenta-1,3-diene;(4-chlorophenyl)methylidenezirconium(2+);dichloride
• PubChem CID: 172744188
• Molecular Formula: C51H55Cl3Zr-2
• Molecular Weight: 865.58 g/mol
• Exact Mass: 862.24
• IUPAC Name: 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1-butyl-3-tert-butylcyclopenta-1,3-diene;(4-chlorophenyl)methylidenezirconium(2+);dichloride
• SMILES: CCCCc1cc(C(C)(C)C)c[cH-]1.Cc1cc(C)c(-c2[c-]c3c(cc2)-c2ccc(-c4c(C)cc(C)cc4C)cc2C3)c(C)c1.Clc1ccc(C=[Zr+2])cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C31H29.C13H21.C7H5Cl.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;1-5-6-7-11-8-9-12(10-11)13(2,3)4;1-6-2-4-7(8)5-3-6;;;/h7-15H,17H2,1-6H3;8-10H,5-7H2,1-4H3;1-5H;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: UHRFKEQDQICWLG-UHFFFAOYSA-L
• XLogP: 8.33
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.58
LogP ≤ 5	8.33
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;1-butyl-3-tert-butylcyclopenta-1,3-diene;(4-chlorophenyl)methylidenezirconium(2+);dichloride?

The IUPAC name of 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1-butyl-3-tert-butylcyclopenta-1,3-diene;(4-chlorophenyl)methylidenezirconium(2+);dichloride (CID 172744188) is 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1-butyl-3-tert-butylcyclopenta-1,3-diene;(4-chlorophenyl)methylidenezirconium(2+);dichloride.

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

The canonical SMILES for 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1-butyl-3-tert-butylcyclopenta-1,3-diene;(4-chlorophenyl)methylidenezirconium(2+);dichloride is CCCCc1cc(C(C)(C)C)c[cH-]1.Cc1cc(C)c(-c2[c-]c3c(cc2)-c2ccc(-c4c(C)cc(C)cc4C)cc2C3)c(C)c1.Clc1ccc(C=[Zr+2])cc1.[Cl-].[Cl-].

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

The InChIKey is UHRFKEQDQICWLG-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H29.C13H21.C7H5Cl.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;1-5-6-7-11-8-9-12(10-11)13(2,3)4;1-6-2-4-7(8)5-3-6;;;/h7-15H,17H2,1-6H3;8-10H,5-7H2,1-4H3;1-5H;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;1-butyl-3-tert-butylcyclopenta-1,3-diene;(4-chlorophenyl)methylidenezirconium(2+);dichloride?

2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1-butyl-3-tert-butylcyclopenta-1,3-diene;(4-chlorophenyl)methylidenezirconium(2+);dichloride has a molecular weight of 865.58 g/mol, XLogP of 8.33, 6 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;1-butyl-3-tert-butylcyclopenta-1,3-diene;(4-chlorophenyl)methylidenezirconium(2+);dichloride is sourced from PubChem (CID 172744188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).