cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;2-phenylethylbenzene;zirconium(2+)

C37H33NZr — CID 87863397

About cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;2-phenylethylbenzene;zirconium(2+)

cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;2-phenylethylbenzene;zirconium(2+) (PubChem CID 87863397) has the molecular formula C37H33NZr and a molecular weight of 582.90 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;2-phenylethylbenzene;zirconium(2+).

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;2-phenylethylbenzene;zirconium(2+)
• PubChem CID: 87863397
• Molecular Formula: C37H33NZr
• Molecular Weight: 582.90 g/mol
• Exact Mass: 581.17
• IUPAC Name: cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;2-phenylethylbenzene;zirconium(2+)
• SMILES: Cc1cc2ccccc2n1-c1cc2ccccc2[cH-]1.[C-]1=CC=CC1.[Zr+2].c1ccc(CCc2ccccc2)cc1
• InChI: InChI=1S/C18H14N.C14H14.C5H5.Zr/c1-13-10-16-8-4-5-9-18(16)19(13)17-11-14-6-2-3-7-15(14)12-17;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2-4-5-3-1;/h2-12H,1H3;1-10H,11-12H2;1-3H,4H2;/q-1;;-1;+2
• InChIKey: PIMVJAWPRCKAFJ-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.90
LogP ≤ 5	9.59
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-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;2-phenylethylbenzene;zirconium(2+)?

The IUPAC name of cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;2-phenylethylbenzene;zirconium(2+) (CID 87863397) is cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;2-phenylethylbenzene;zirconium(2+).

What is the SMILES notation for cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;2-phenylethylbenzene;zirconium(2+)?

The canonical SMILES for cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;2-phenylethylbenzene;zirconium(2+) is Cc1cc2ccccc2n1-c1cc2ccccc2[cH-]1.[C-]1=CC=CC1.[Zr+2].c1ccc(CCc2ccccc2)cc1.

What is the InChIKey of cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;2-phenylethylbenzene;zirconium(2+)?

The InChIKey is PIMVJAWPRCKAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N.C14H14.C5H5.Zr/c1-13-10-16-8-4-5-9-18(16)19(13)17-11-14-6-2-3-7-15(14)12-17;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2-4-5-3-1;/h2-12H,1H3;1-10H,11-12H2;1-3H,4H2;/q-1;;-1;+2.

What are the key properties of cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;2-phenylethylbenzene;zirconium(2+)?

cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;2-phenylethylbenzene;zirconium(2+) has a molecular weight of 582.90 g/mol, XLogP of 9.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;2-phenylethylbenzene;zirconium(2+) is sourced from PubChem (CID 87863397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).