cyclopenta-1,4-dien-1-ylmethylbenzene;2-(1H-inden-1-id-2-yl)isoindole;zirconium(4+);dichloride

C29H23Cl2NZr — CID 87863132

About cyclopenta-1,4-dien-1-ylmethylbenzene;2-(1H-inden-1-id-2-yl)isoindole;zirconium(4+);dichloride

cyclopenta-1,4-dien-1-ylmethylbenzene;2-(1H-inden-1-id-2-yl)isoindole;zirconium(4+);dichloride (PubChem CID 87863132) has the molecular formula C29H23Cl2NZr and a molecular weight of 547.64 g/mol. Its IUPAC name is cyclopenta-1,4-dien-1-ylmethylbenzene;2-(1H-inden-1-id-2-yl)isoindole;zirconium(4+);dichloride.

Molecular Properties

• Compound Name: cyclopenta-1,4-dien-1-ylmethylbenzene;2-(1H-inden-1-id-2-yl)isoindole;zirconium(4+);dichloride
• PubChem CID: 87863132
• Molecular Formula: C29H23Cl2NZr
• Molecular Weight: 547.64 g/mol
• Exact Mass: 545.03
• IUPAC Name: cyclopenta-1,4-dien-1-ylmethylbenzene;2-(1H-inden-1-id-2-yl)isoindole;zirconium(4+);dichloride
• SMILES: [C-]1=C(Cc2ccccc2)C=CC1.[Cl-].[Cl-].[Zr+4].c1ccc2cn(-c3cc4ccccc4[cH-]3)cc2c1
• InChI: InChI=1S/C17H12N.C12H11.2ClH.Zr/c1-2-6-14-10-17(9-13(14)5-1)18-11-15-7-3-4-8-16(15)12-18;1-2-6-11(7-3-1)10-12-8-4-5-9-12;;;/h1-12H;1-4,6-8H,5,10H2;2*1H;/q2*-1;;;+4/p-2
• InChIKey: SKPGXAKFGRLVIW-UHFFFAOYSA-L
• XLogP: 1.43
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	1.43
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 cyclopenta-1,4-dien-1-ylmethylbenzene;2-(1H-inden-1-id-2-yl)isoindole;zirconium(4+);dichloride?

The IUPAC name of cyclopenta-1,4-dien-1-ylmethylbenzene;2-(1H-inden-1-id-2-yl)isoindole;zirconium(4+);dichloride (CID 87863132) is cyclopenta-1,4-dien-1-ylmethylbenzene;2-(1H-inden-1-id-2-yl)isoindole;zirconium(4+);dichloride.

What is the SMILES notation for cyclopenta-1,4-dien-1-ylmethylbenzene;2-(1H-inden-1-id-2-yl)isoindole;zirconium(4+);dichloride?

The canonical SMILES for cyclopenta-1,4-dien-1-ylmethylbenzene;2-(1H-inden-1-id-2-yl)isoindole;zirconium(4+);dichloride is [C-]1=C(Cc2ccccc2)C=CC1.[Cl-].[Cl-].[Zr+4].c1ccc2cn(-c3cc4ccccc4[cH-]3)cc2c1.

What is the InChIKey of cyclopenta-1,4-dien-1-ylmethylbenzene;2-(1H-inden-1-id-2-yl)isoindole;zirconium(4+);dichloride?

The InChIKey is SKPGXAKFGRLVIW-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H12N.C12H11.2ClH.Zr/c1-2-6-14-10-17(9-13(14)5-1)18-11-15-7-3-4-8-16(15)12-18;1-2-6-11(7-3-1)10-12-8-4-5-9-12;;;/h1-12H;1-4,6-8H,5,10H2;2*1H;/q2*-1;;;+4/p-2.

What are the key properties of cyclopenta-1,4-dien-1-ylmethylbenzene;2-(1H-inden-1-id-2-yl)isoindole;zirconium(4+);dichloride?

cyclopenta-1,4-dien-1-ylmethylbenzene;2-(1H-inden-1-id-2-yl)isoindole;zirconium(4+);dichloride has a molecular weight of 547.64 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,4-dien-1-ylmethylbenzene;2-(1H-inden-1-id-2-yl)isoindole;zirconium(4+);dichloride is sourced from PubChem (CID 87863132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).