(4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride

C42H56Cl2SiZr-2 — CID 161001172

About (4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride

(4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride (PubChem CID 161001172) has the molecular formula C42H56Cl2SiZr-2 and a molecular weight of 751.13 g/mol. Its IUPAC name is (4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride
• PubChem CID: 161001172
• Molecular Formula: C42H56Cl2SiZr-2
• Molecular Weight: 751.13 g/mol
• Exact Mass: 748.26
• IUPAC Name: (4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride
• SMILES: CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC(C)(C)c1ccc(C=[Zr+2])cc1.Cc1cc([Si](C)(C)C)c(C)[cH-]1.[Cl-].[Cl-]
• InChI: InChI=1S/C21H25.C11H14.C10H17Si.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-9-5-7-10(8-6-9)11(2,3)4;1-8-6-9(2)10(7-8)11(3,4)5;;;/h7,9-10,12-13H,11H2,1-6H3;1,5-8H,2-4H3;6-7H,1-5H3;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: AJFFJGOSGZTSLG-UHFFFAOYSA-L
• XLogP: 4.91
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	751.13
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride?

The IUPAC name of (4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride (CID 161001172) is (4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride.

What is the SMILES notation for (4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride?

The canonical SMILES for (4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride is CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC(C)(C)c1ccc(C=[Zr+2])cc1.Cc1cc([Si](C)(C)C)c(C)[cH-]1.[Cl-].[Cl-].

What is the InChIKey of (4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride?

The InChIKey is AJFFJGOSGZTSLG-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C11H14.C10H17Si.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-9-5-7-10(8-6-9)11(2,3)4;1-8-6-9(2)10(7-8)11(3,4)5;;;/h7,9-10,12-13H,11H2,1-6H3;1,5-8H,2-4H3;6-7H,1-5H3;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of (4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride?

(4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride has a molecular weight of 751.13 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride is sourced from PubChem (CID 161001172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).