2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);difluoride

C28H29F2NZr — CID 87863286

About 2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);difluoride

2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);difluoride (PubChem CID 87863286) has the molecular formula C28H29F2NZr and a molecular weight of 508.77 g/mol. Its IUPAC name is 2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);difluoride.

Molecular Properties

• Compound Name: 2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);difluoride
• PubChem CID: 87863286
• Molecular Formula: C28H29F2NZr
• Molecular Weight: 508.77 g/mol
• Exact Mass: 507.13
• IUPAC Name: 2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);difluoride
• SMILES: CCCCC1=[C-]CC=C1.Cc1c(C)n(-c2cc3ccccc3[cH-]2)c2ccccc12.[F-].[F-].[Zr+4]
• InChI: InChI=1S/C19H16N.C9H13.2FH.Zr/c1-13-14(2)20(19-10-6-5-9-18(13)19)17-11-15-7-3-4-8-16(15)12-17;1-2-3-6-9-7-4-5-8-9;;;/h3-12H,1-2H3;4,7H,2-3,5-6H2,1H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: GGNBKJGERZRIAH-UHFFFAOYSA-L
• XLogP: 1.99
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.77
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);difluoride?

The IUPAC name of 2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);difluoride (CID 87863286) is 2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);difluoride.

What is the SMILES notation for 2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);difluoride?

The canonical SMILES for 2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);difluoride is CCCCC1=[C-]CC=C1.Cc1c(C)n(-c2cc3ccccc3[cH-]2)c2ccccc12.[F-].[F-].[Zr+4].

What is the InChIKey of 2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);difluoride?

The InChIKey is GGNBKJGERZRIAH-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H16N.C9H13.2FH.Zr/c1-13-14(2)20(19-10-6-5-9-18(13)19)17-11-15-7-3-4-8-16(15)12-17;1-2-3-6-9-7-4-5-8-9;;;/h3-12H,1-2H3;4,7H,2-3,5-6H2,1H3;2*1H;/q2*-1;;;+4/p-2.

What are the key properties of 2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);difluoride?

2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);difluoride has a molecular weight of 508.77 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);difluoride is sourced from PubChem (CID 87863286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).