cyclobutylidenezirconium;bis(dimethylazanide);1H-inden-1-ide;5-methylcyclopenta-1,3-diene

C23H32N2Zr-4 — CID 160665754

IUPACcyclobutylidenezirconium;bis(dimethylazanide);1H-inden-1-ide;5-methylcyclopenta-1,3-diene
SMILESC[N-]C.C[N-]C.C[c-]1cccc1.[Zr]=C1CCC1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C6H7.C4H6.2C2H6N.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-6-4-2-3-5-6;1-2-4-3-1;2*1-3-2;/h1-7H;2-5H,1H3;1-3H2;2*1-2H3;/q2*-1;;2*-1;
InChIKeyITPPGELYBALKPO-UHFFFAOYSA-N
MW427.75 g/mol
LogP6.40
Rot. Bonds

About cyclobutylidenezirconium;bis(dimethylazanide);1H-inden-1-ide;5-methylcyclopenta-1,3-diene

cyclobutylidenezirconium;bis(dimethylazanide);1H-inden-1-ide;5-methylcyclopenta-1,3-diene (PubChem CID 160665754) has the molecular formula C23H32N2Zr-4 and a molecular weight of 427.75 g/mol. Its IUPAC name is cyclobutylidenezirconium;bis(dimethylazanide);1H-inden-1-ide;5-methylcyclopenta-1,3-diene.

Molecular Properties

Compound Namecyclobutylidenezirconium;bis(dimethylazanide);1H-inden-1-ide;5-methylcyclopenta-1,3-diene
PubChem CID160665754
Molecular FormulaC23H32N2Zr-4
Molecular Weight427.75 g/mol
Exact Mass426.16
IUPAC Namecyclobutylidenezirconium;bis(dimethylazanide);1H-inden-1-ide;5-methylcyclopenta-1,3-diene
SMILESC[N-]C.C[N-]C.C[c-]1cccc1.[Zr]=C1CCC1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C6H7.C4H6.2C2H6N.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-6-4-2-3-5-6;1-2-4-3-1;2*1-3-2;/h1-7H;2-5H,1H3;1-3H2;2*1-2H3;/q2*-1;;2*-1;
InChIKeyITPPGELYBALKPO-UHFFFAOYSA-N
XLogP6.40
TPSA28.20 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.75
LogP ≤ 56.40
H-Bond Donors ≤ 50
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 cyclobutylidenezirconium;bis(dimethylazanide);1H-inden-1-ide;5-methylcyclopenta-1,3-diene?
The IUPAC name of cyclobutylidenezirconium;bis(dimethylazanide);1H-inden-1-ide;5-methylcyclopenta-1,3-diene (CID 160665754) is cyclobutylidenezirconium;bis(dimethylazanide);1H-inden-1-ide;5-methylcyclopenta-1,3-diene.
What is the SMILES notation for cyclobutylidenezirconium;bis(dimethylazanide);1H-inden-1-ide;5-methylcyclopenta-1,3-diene?
The canonical SMILES for cyclobutylidenezirconium;bis(dimethylazanide);1H-inden-1-ide;5-methylcyclopenta-1,3-diene is C[N-]C.C[N-]C.C[c-]1cccc1.[Zr]=C1CCC1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of cyclobutylidenezirconium;bis(dimethylazanide);1H-inden-1-ide;5-methylcyclopenta-1,3-diene?
The InChIKey is ITPPGELYBALKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7.C6H7.C4H6.2C2H6N.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-6-4-2-3-5-6;1-2-4-3-1;2*1-3-2;/h1-7H;2-5H,1H3;1-3H2;2*1-2H3;/q2*-1;;2*-1;.
What are the key properties of cyclobutylidenezirconium;bis(dimethylazanide);1H-inden-1-ide;5-methylcyclopenta-1,3-diene?
cyclobutylidenezirconium;bis(dimethylazanide);1H-inden-1-ide;5-methylcyclopenta-1,3-diene has a molecular weight of 427.75 g/mol, XLogP of 6.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutylidenezirconium;bis(dimethylazanide);1H-inden-1-ide;5-methylcyclopenta-1,3-diene is sourced from PubChem (CID 160665754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).