cyclopenta-1,3-diene;dichlorozirconium;methanidylbenzene

C19H19Cl2Zr-3 — CID 174405871

IUPACcyclopenta-1,3-diene;dichlorozirconium;methanidylbenzene
SMILESCl[Zr]Cl.[CH2-]c1ccccc1.[CH2-]c1ccccc1.c1cc[cH-]c1
InChIInChI=1S/2C7H7.C5H5.2ClH.Zr/c2*1-7-5-3-2-4-6-7;1-2-4-5-3-1;;;/h2*2-6H,1H2;1-5H;2*1H;/q3*-1;;;+2/p-2
InChIKeyASPGABOKPDUSHF-UHFFFAOYSA-L
MW409.49 g/mol
LogP6.52
Rot. Bonds

About cyclopenta-1,3-diene;dichlorozirconium;methanidylbenzene

cyclopenta-1,3-diene;dichlorozirconium;methanidylbenzene (PubChem CID 174405871) has the molecular formula C19H19Cl2Zr-3 and a molecular weight of 409.49 g/mol. Its IUPAC name is cyclopenta-1,3-diene;dichlorozirconium;methanidylbenzene.

Molecular Properties

Compound Namecyclopenta-1,3-diene;dichlorozirconium;methanidylbenzene
PubChem CID174405871
Molecular FormulaC19H19Cl2Zr-3
Molecular Weight409.49 g/mol
Exact Mass406.99
IUPAC Namecyclopenta-1,3-diene;dichlorozirconium;methanidylbenzene
SMILESCl[Zr]Cl.[CH2-]c1ccccc1.[CH2-]c1ccccc1.c1cc[cH-]c1
InChIInChI=1S/2C7H7.C5H5.2ClH.Zr/c2*1-7-5-3-2-4-6-7;1-2-4-5-3-1;;;/h2*2-6H,1H2;1-5H;2*1H;/q3*-1;;;+2/p-2
InChIKeyASPGABOKPDUSHF-UHFFFAOYSA-L
XLogP6.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 56.52
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 cyclopenta-1,3-diene;dichlorozirconium;methanidylbenzene?
The IUPAC name of cyclopenta-1,3-diene;dichlorozirconium;methanidylbenzene (CID 174405871) is cyclopenta-1,3-diene;dichlorozirconium;methanidylbenzene.
What is the SMILES notation for cyclopenta-1,3-diene;dichlorozirconium;methanidylbenzene?
The canonical SMILES for cyclopenta-1,3-diene;dichlorozirconium;methanidylbenzene is Cl[Zr]Cl.[CH2-]c1ccccc1.[CH2-]c1ccccc1.c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;dichlorozirconium;methanidylbenzene?
The InChIKey is ASPGABOKPDUSHF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H7.C5H5.2ClH.Zr/c2*1-7-5-3-2-4-6-7;1-2-4-5-3-1;;;/h2*2-6H,1H2;1-5H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;dichlorozirconium;methanidylbenzene?
cyclopenta-1,3-diene;dichlorozirconium;methanidylbenzene has a molecular weight of 409.49 g/mol, XLogP of 6.52, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;dichlorozirconium;methanidylbenzene is sourced from PubChem (CID 174405871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).