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

C30H22F4N2Zr — CID 154434822

IUPACbis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);zirconium(4+)
SMILESFc1[c-]c(F)c(-n2cccc2)cc1.Fc1[c-]c(F)c(-n2cccc2)cc1.[Zr+4].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=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
InChIKeyFSEDHWICZOVFIG-UHFFFAOYSA-N
MW577.74 g/mol
LogP7.92
Rot. Bonds2

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 Namebis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);zirconium(4+)
PubChem CID154434822
Molecular FormulaC30H22F4N2Zr
Molecular Weight577.74 g/mol
Exact Mass576.08
IUPAC Namebis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)pyrrole);zirconium(4+)
SMILESFc1[c-]c(F)c(-n2cccc2)cc1.Fc1[c-]c(F)c(-n2cccc2)cc1.[Zr+4].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=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
InChIKeyFSEDHWICZOVFIG-UHFFFAOYSA-N
XLogP7.92
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.74
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).