bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);zirconium(4+)

C30H22F4N2Zr — CID 154434822

About bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);zirconium(4+)

bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);zirconium(4+) (PubChem CID 154434822) has the molecular formula C30H22F4N2Zr and a molecular weight of 577.74 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);zirconium(4+).

Molecular Properties

• Compound Name: bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);zirconium(4+)
• PubChem CID: 154434822
• Molecular Formula: C30H22F4N2Zr
• Molecular Weight: 577.74 g/mol
• Exact Mass: 576.08
• IUPAC Name: bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);zirconium(4+)
• SMILES: Fc1[c-]c(F)c(-n2cccc2)cc1.Fc1[c-]c(F)c(-n2cccc2)cc1.[Zr+4].c1cc[cH-]c1.c1cc[cH-]c1
• InChI: InChI=1S/2C10H6F2N.2C5H5.Zr/c2*11-8-3-4-10(9(12)7-8)13-5-1-2-6-13;2*1-2-4-5-3-1;/h2*1-6H;2*1-5H;/q4*-1;+4
• InChIKey: FSEDHWICZOVFIG-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.74
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);zirconium(4+)?

The IUPAC name of bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);zirconium(4+) (CID 154434822) is bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);zirconium(4+).

What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);zirconium(4+)?

The canonical SMILES for bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);zirconium(4+) is Fc1[c-]c(F)c(-n2cccc2)cc1.Fc1[c-]c(F)c(-n2cccc2)cc1.[Zr+4].c1cc[cH-]c1.c1cc[cH-]c1.

What is the InChIKey of bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);zirconium(4+)?

The InChIKey is FSEDHWICZOVFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H6F2N.2C5H5.Zr/c2*11-8-3-4-10(9(12)7-8)13-5-1-2-6-13;2*1-2-4-5-3-1;/h2*1-6H;2*1-5H;/q4*-1;+4.

What are the key properties of bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);zirconium(4+)?

bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);zirconium(4+) has a molecular weight of 577.74 g/mol, XLogP of 7.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);zirconium(4+) is sourced from PubChem (CID 154434822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).