2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;1-phenylpropylidenezirconium(2+);dichloride

C40H52Cl2SiZr-2 — CID 87466206

About 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;1-phenylpropylidenezirconium(2+);dichloride

2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;1-phenylpropylidenezirconium(2+);dichloride (PubChem CID 87466206) has the molecular formula C40H52Cl2SiZr-2 and a molecular weight of 723.07 g/mol. Its IUPAC name is 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;1-phenylpropylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;1-phenylpropylidenezirconium(2+);dichloride
• PubChem CID: 87466206
• Molecular Formula: C40H52Cl2SiZr-2
• Molecular Weight: 723.07 g/mol
• Exact Mass: 720.23
• IUPAC Name: 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;1-phenylpropylidenezirconium(2+);dichloride
• SMILES: CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC1=[C-]C(C)C=C1[Si](C)(C)C.CCC(=[Zr+2])c1ccccc1.[Cl-].[Cl-]
• InChI: InChI=1S/C21H25.C10H17Si.C9H10.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-8-6-9(2)10(7-8)11(3,4)5;1-2-6-9-7-4-3-5-8-9;;;/h7-10,12H,11H2,1-6H3;7-8H,1-5H3;3-5,7-8H,2H2,1H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: UKNUVTXAYHXSHV-UHFFFAOYSA-L
• XLogP: 5.01
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.07
LogP ≤ 5	5.01
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 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;1-phenylpropylidenezirconium(2+);dichloride?

The IUPAC name of 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;1-phenylpropylidenezirconium(2+);dichloride (CID 87466206) is 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;1-phenylpropylidenezirconium(2+);dichloride.

What is the SMILES notation for 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;1-phenylpropylidenezirconium(2+);dichloride?

The canonical SMILES for 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;1-phenylpropylidenezirconium(2+);dichloride is CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC1=[C-]C(C)C=C1[Si](C)(C)C.CCC(=[Zr+2])c1ccccc1.[Cl-].[Cl-].

What is the InChIKey of 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;1-phenylpropylidenezirconium(2+);dichloride?

The InChIKey is UKNUVTXAYHXSHV-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C10H17Si.C9H10.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-8-6-9(2)10(7-8)11(3,4)5;1-2-6-9-7-4-3-5-8-9;;;/h7-10,12H,11H2,1-6H3;7-8H,1-5H3;3-5,7-8H,2H2,1H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;1-phenylpropylidenezirconium(2+);dichloride?

2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;1-phenylpropylidenezirconium(2+);dichloride has a molecular weight of 723.07 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;1-phenylpropylidenezirconium(2+);dichloride is sourced from PubChem (CID 87466206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).