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

C25H28Br2Zr — CID 172799094

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

5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide;zirconium(4+);dibromide (PubChem CID 172799094) has the molecular formula C25H28Br2Zr and a molecular weight of 579.53 g/mol. Its IUPAC name is 5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide;zirconium(4+);dibromide.

Molecular Properties

• Compound Name: 5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide;zirconium(4+);dibromide
• PubChem CID: 172799094
• Molecular Formula: C25H28Br2Zr
• Molecular Weight: 579.53 g/mol
• Exact Mass: 575.96
• IUPAC Name: 5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide;zirconium(4+);dibromide
• SMILES: CC[c-]1c(C)c(C)c(C)c1C.Cc1cc2ccc3ccccc3c2[cH-]1.[Br-].[Br-].[Zr+4]
• InChI: InChI=1S/C14H11.C11H17.2BrH.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: KADZTYGDTZYYLX-UHFFFAOYSA-L
• XLogP: 1.23
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.53
LogP ≤ 5	1.23
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 5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide;zirconium(4+);dibromide?

The IUPAC name of 5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide;zirconium(4+);dibromide (CID 172799094) is 5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide;zirconium(4+);dibromide.

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

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

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

The InChIKey is KADZTYGDTZYYLX-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H11.C11H17.2BrH.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 5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide;zirconium(4+);dibromide?

5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide;zirconium(4+);dibromide has a molecular weight of 579.53 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide;zirconium(4+);dibromide is sourced from PubChem (CID 172799094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).