difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide

C25H28F2Zr — CID 154603988

About difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide

difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide (PubChem CID 154603988) has the molecular formula C25H28F2Zr and a molecular weight of 457.72 g/mol. Its IUPAC name is difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide.

Molecular Properties

• Compound Name: difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide
• PubChem CID: 154603988
• Molecular Formula: C25H28F2Zr
• Molecular Weight: 457.72 g/mol
• Exact Mass: 456.12
• IUPAC Name: difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide
• SMILES: CC[c-]1c(C)c(C)c(C)c1C.Cc1cc2ccc3ccccc3c2[cH-]1.F[Zr+2]F
• InChI: InChI=1S/C14H11.C11H17.2FH.Zr/c1-10-8-12-7-6-11-4-2-3-5-13(11)14(12)9-10;1-6-11-9(4)7(2)8(3)10(11)5;;;/h2-9H,1H3;6H2,1-5H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: GAHZQXSRSVWOJW-UHFFFAOYSA-L
• XLogP: 8.06
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.72
LogP ≤ 5	8.06
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 difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide?

The IUPAC name of difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide (CID 154603988) is difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide.

What is the SMILES notation for difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide?

The canonical SMILES for difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide is CC[c-]1c(C)c(C)c(C)c1C.Cc1cc2ccc3ccccc3c2[cH-]1.F[Zr+2]F.

What is the InChIKey of difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide?

The InChIKey is GAHZQXSRSVWOJW-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H11.C11H17.2FH.Zr/c1-10-8-12-7-6-11-4-2-3-5-13(11)14(12)9-10;1-6-11-9(4)7(2)8(3)10(11)5;;;/h2-9H,1H3;6H2,1-5H3;2*1H;/q2*-1;;;+4/p-2.

What are the key properties of difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide?

difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide has a molecular weight of 457.72 g/mol, XLogP of 8.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide is sourced from PubChem (CID 154603988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).