3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(2,4-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;1-phenylethylidenezirconium(2+);dichloride

C47H58Cl2Zr-2 — CID 160680551

About 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(2,4-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;1-phenylethylidenezirconium(2+);dichloride

3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(2,4-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;1-phenylethylidenezirconium(2+);dichloride (PubChem CID 160680551) has the molecular formula C47H58Cl2Zr-2 and a molecular weight of 785.11 g/mol. Its IUPAC name is 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(2,4-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;1-phenylethylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(2,4-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;1-phenylethylidenezirconium(2+);dichloride
• PubChem CID: 160680551
• Molecular Formula: C47H58Cl2Zr-2
• Molecular Weight: 785.11 g/mol
• Exact Mass: 782.30
• IUPAC Name: 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(2,4-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;1-phenylethylidenezirconium(2+);dichloride
• SMILES: CC(=[Zr+2])c1ccccc1.CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.Cc1cc(CC23CC4CC(CC(C4)C2)C3)c(C)[cH-]1.[Cl-].[Cl-]
• InChI: InChI=1S/C21H25.C18H25.C8H8.2ClH.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;1-12-3-13(2)17(4-12)11-18-8-14-5-15(9-18)7-16(6-14)10-18;1-2-8-6-4-3-5-7-8;;;/h7,9-10,12-13H,11H2,1-6H3;3-4,14-16H,5-11H2,1-2H3;3-7H,1H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: XYGPFWNIARWCPX-UHFFFAOYSA-L
• XLogP: 6.22
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.11
LogP ≤ 5	6.22
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 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(2,4-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;1-phenylethylidenezirconium(2+);dichloride?

The IUPAC name of 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(2,4-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;1-phenylethylidenezirconium(2+);dichloride (CID 160680551) is 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(2,4-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;1-phenylethylidenezirconium(2+);dichloride.

What is the SMILES notation for 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(2,4-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;1-phenylethylidenezirconium(2+);dichloride?

The canonical SMILES for 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(2,4-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;1-phenylethylidenezirconium(2+);dichloride is CC(=[Zr+2])c1ccccc1.CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.Cc1cc(CC23CC4CC(CC(C4)C2)C3)c(C)[cH-]1.[Cl-].[Cl-].

What is the InChIKey of 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(2,4-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;1-phenylethylidenezirconium(2+);dichloride?

The InChIKey is XYGPFWNIARWCPX-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C18H25.C8H8.2ClH.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;1-12-3-13(2)17(4-12)11-18-8-14-5-15(9-18)7-16(6-14)10-18;1-2-8-6-4-3-5-7-8;;;/h7,9-10,12-13H,11H2,1-6H3;3-4,14-16H,5-11H2,1-2H3;3-7H,1H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(2,4-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;1-phenylethylidenezirconium(2+);dichloride?

3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(2,4-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;1-phenylethylidenezirconium(2+);dichloride has a molecular weight of 785.11 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(2,4-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;1-phenylethylidenezirconium(2+);dichloride is sourced from PubChem (CID 160680551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).