bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide);bis(dimethylazanide);zirconium(4+)

C28H52N4Zr — CID 89396166

IUPACbis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide);bis(dimethylazanide);zirconium(4+)
SMILESCC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.CC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.C[N-]C.C[N-]C.[Zr+4]
InChIInChI=1S/2C12H20N.2C2H6N.Zr/c2*1-11(2,3)9-7-8-10(13-9)12(4,5)6;2*1-3-2;/h2*7,13H,1-6H3;2*1-2H3;/q4*-1;+4
InChIKeyHVEWAIFUEOFAGF-UHFFFAOYSA-N
MW535.98 g/mol
LogP8.06
Rot. Bonds

About bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide);bis(dimethylazanide);zirconium(4+)

bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide);bis(dimethylazanide);zirconium(4+) (PubChem CID 89396166) has the molecular formula C28H52N4Zr and a molecular weight of 535.98 g/mol. Its IUPAC name is bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide);bis(dimethylazanide);zirconium(4+).

Molecular Properties

Compound Namebis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide);bis(dimethylazanide);zirconium(4+)
PubChem CID89396166
Molecular FormulaC28H52N4Zr
Molecular Weight535.98 g/mol
Exact Mass534.32
IUPAC Namebis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide);bis(dimethylazanide);zirconium(4+)
SMILESCC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.CC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.C[N-]C.C[N-]C.[Zr+4]
InChIInChI=1S/2C12H20N.2C2H6N.Zr/c2*1-11(2,3)9-7-8-10(13-9)12(4,5)6;2*1-3-2;/h2*7,13H,1-6H3;2*1-2H3;/q4*-1;+4
InChIKeyHVEWAIFUEOFAGF-UHFFFAOYSA-N
XLogP8.06
TPSA59.78 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.98
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide);bis(dimethylazanide);zirconium(4+)?
The IUPAC name of bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide);bis(dimethylazanide);zirconium(4+) (CID 89396166) is bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide);bis(dimethylazanide);zirconium(4+).
What is the SMILES notation for bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide);bis(dimethylazanide);zirconium(4+)?
The canonical SMILES for bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide);bis(dimethylazanide);zirconium(4+) is CC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.CC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.C[N-]C.C[N-]C.[Zr+4].
What is the InChIKey of bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide);bis(dimethylazanide);zirconium(4+)?
The InChIKey is HVEWAIFUEOFAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H20N.2C2H6N.Zr/c2*1-11(2,3)9-7-8-10(13-9)12(4,5)6;2*1-3-2;/h2*7,13H,1-6H3;2*1-2H3;/q4*-1;+4.
What are the key properties of bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide);bis(dimethylazanide);zirconium(4+)?
bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide);bis(dimethylazanide);zirconium(4+) has a molecular weight of 535.98 g/mol, XLogP of 8.06, 0 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide);bis(dimethylazanide);zirconium(4+) is sourced from PubChem (CID 89396166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).