cyclopenta-1,3-diene;dinaphthalen-1-ylmethylidenezirconium(2+);dichloride

C26H19Cl2Zr- — CID 161180646

IUPACcyclopenta-1,3-diene;dinaphthalen-1-ylmethylidenezirconium(2+);dichloride
SMILES[Cl-].[Cl-].[Zr+2]=C(c1cccc2ccccc12)c1cccc2ccccc12.c1cc[cH-]c1
InChIInChI=1S/C21H14.C5H5.2ClH.Zr/c1-3-13-20-16(7-1)9-5-11-18(20)15-19-12-6-10-17-8-2-4-14-21(17)19;1-2-4-5-3-1;;;/h1-14H;1-5H;2*1H;/q;-1;;;+2/p-2
InChIKeySLTHQKOGBDKPMJ-UHFFFAOYSA-L
MW493.57 g/mol
LogP0.52
Rot. Bonds2

About cyclopenta-1,3-diene;dinaphthalen-1-ylmethylidenezirconium(2+);dichloride

cyclopenta-1,3-diene;dinaphthalen-1-ylmethylidenezirconium(2+);dichloride (PubChem CID 161180646) has the molecular formula C26H19Cl2Zr- and a molecular weight of 493.57 g/mol. Its IUPAC name is cyclopenta-1,3-diene;dinaphthalen-1-ylmethylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;dinaphthalen-1-ylmethylidenezirconium(2+);dichloride
PubChem CID161180646
Molecular FormulaC26H19Cl2Zr-
Molecular Weight493.57 g/mol
Exact Mass490.99
IUPAC Namecyclopenta-1,3-diene;dinaphthalen-1-ylmethylidenezirconium(2+);dichloride
SMILES[Cl-].[Cl-].[Zr+2]=C(c1cccc2ccccc12)c1cccc2ccccc12.c1cc[cH-]c1
InChIInChI=1S/C21H14.C5H5.2ClH.Zr/c1-3-13-20-16(7-1)9-5-11-18(20)15-19-12-6-10-17-8-2-4-14-21(17)19;1-2-4-5-3-1;;;/h1-14H;1-5H;2*1H;/q;-1;;;+2/p-2
InChIKeySLTHQKOGBDKPMJ-UHFFFAOYSA-L
XLogP0.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze cyclopenta-1,3-diene;dinaphthalen-1-ylmethylidenezirconium(2+);dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;dinaphthalen-1-ylmethylidenezirconium(2+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;dinaphthalen-1-ylmethylidenezirconium(2+);dichloride (CID 161180646) is cyclopenta-1,3-diene;dinaphthalen-1-ylmethylidenezirconium(2+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;dinaphthalen-1-ylmethylidenezirconium(2+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;dinaphthalen-1-ylmethylidenezirconium(2+);dichloride is [Cl-].[Cl-].[Zr+2]=C(c1cccc2ccccc12)c1cccc2ccccc12.c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;dinaphthalen-1-ylmethylidenezirconium(2+);dichloride?
The InChIKey is SLTHQKOGBDKPMJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H14.C5H5.2ClH.Zr/c1-3-13-20-16(7-1)9-5-11-18(20)15-19-12-6-10-17-8-2-4-14-21(17)19;1-2-4-5-3-1;;;/h1-14H;1-5H;2*1H;/q;-1;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;dinaphthalen-1-ylmethylidenezirconium(2+);dichloride?
cyclopenta-1,3-diene;dinaphthalen-1-ylmethylidenezirconium(2+);dichloride has a molecular weight of 493.57 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;dinaphthalen-1-ylmethylidenezirconium(2+);dichloride is sourced from PubChem (CID 161180646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).