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

C36H31NZr — CID 87863462

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

cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;2-phenylethylbenzene;zirconium(2+) (PubChem CID 87863462) has the molecular formula C36H31NZr and a molecular weight of 568.88 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;2-phenylethylbenzene;zirconium(2+).

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;2-phenylethylbenzene;zirconium(2+)
• PubChem CID: 87863462
• Molecular Formula: C36H31NZr
• Molecular Weight: 568.88 g/mol
• Exact Mass: 567.15
• IUPAC Name: cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;2-phenylethylbenzene;zirconium(2+)
• SMILES: [C-]1=CC=CC1.[Zr+2].c1ccc(CCc2ccccc2)cc1.c1ccc2[cH-]c(-n3ccc4ccccc43)cc2c1
• InChI: InChI=1S/C17H12N.C14H14.C5H5.Zr/c1-2-7-15-12-16(11-14(15)6-1)18-10-9-13-5-3-4-8-17(13)18;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2-4-5-3-1;/h1-12H;1-10H,11-12H2;1-3H,4H2;/q-1;;-1;+2
• InChIKey: MCIKXNUZUKVFQG-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.88
LogP ≤ 5	9.28
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)indole;2-phenylethylbenzene;zirconium(2+)?

The IUPAC name of cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;2-phenylethylbenzene;zirconium(2+) (CID 87863462) is cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;2-phenylethylbenzene;zirconium(2+).

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

The canonical SMILES for cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;2-phenylethylbenzene;zirconium(2+) is [C-]1=CC=CC1.[Zr+2].c1ccc(CCc2ccccc2)cc1.c1ccc2[cH-]c(-n3ccc4ccccc43)cc2c1.

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

The InChIKey is MCIKXNUZUKVFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N.C14H14.C5H5.Zr/c1-2-7-15-12-16(11-14(15)6-1)18-10-9-13-5-3-4-8-17(13)18;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2-4-5-3-1;/h1-12H;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)indole;2-phenylethylbenzene;zirconium(2+)?

cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;2-phenylethylbenzene;zirconium(2+) has a molecular weight of 568.88 g/mol, XLogP of 9.28, 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)indole;2-phenylethylbenzene;zirconium(2+) is sourced from PubChem (CID 87863462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).