cyclopenta-1,3-diene;2-phenylcyclopenta[b]pyrrole;propan-2-ylidenezirconium(2+);dichloride

C21H20Cl2NZr- — CID 173103002

IUPACcyclopenta-1,3-diene;2-phenylcyclopenta[b]pyrrole;propan-2-ylidenezirconium(2+);dichloride
SMILESC1=CC2=CC(c3ccccc3)=NC2=C1.CC(C)=[Zr+2].[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C13H9N.C5H5.C3H6.2ClH.Zr/c1-2-5-10(6-3-1)13-9-11-7-4-8-12(11)14-13;1-2-4-5-3-1;1-3-2;;;/h1-9H;1-3H,4H2;1-2H3;2*1H;/q;-1;;;;+2/p-2
InChIKeyCFQSMNNBZNQMCO-UHFFFAOYSA-L
MW448.53 g/mol
LogP-1.07
Rot. Bonds1

About cyclopenta-1,3-diene;2-phenylcyclopenta[b]pyrrole;propan-2-ylidenezirconium(2+);dichloride

cyclopenta-1,3-diene;2-phenylcyclopenta[b]pyrrole;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 173103002) has the molecular formula C21H20Cl2NZr- and a molecular weight of 448.53 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2-phenylcyclopenta[b]pyrrole;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;2-phenylcyclopenta[b]pyrrole;propan-2-ylidenezirconium(2+);dichloride
PubChem CID173103002
Molecular FormulaC21H20Cl2NZr-
Molecular Weight448.53 g/mol
Exact Mass446.00
IUPAC Namecyclopenta-1,3-diene;2-phenylcyclopenta[b]pyrrole;propan-2-ylidenezirconium(2+);dichloride
SMILESC1=CC2=CC(c3ccccc3)=NC2=C1.CC(C)=[Zr+2].[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C13H9N.C5H5.C3H6.2ClH.Zr/c1-2-5-10(6-3-1)13-9-11-7-4-8-12(11)14-13;1-2-4-5-3-1;1-3-2;;;/h1-9H;1-3H,4H2;1-2H3;2*1H;/q;-1;;;;+2/p-2
InChIKeyCFQSMNNBZNQMCO-UHFFFAOYSA-L
XLogP-1.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 5-1.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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;2-phenylcyclopenta[b]pyrrole;propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;2-phenylcyclopenta[b]pyrrole;propan-2-ylidenezirconium(2+);dichloride (CID 173103002) is cyclopenta-1,3-diene;2-phenylcyclopenta[b]pyrrole;propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;2-phenylcyclopenta[b]pyrrole;propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;2-phenylcyclopenta[b]pyrrole;propan-2-ylidenezirconium(2+);dichloride is C1=CC2=CC(c3ccccc3)=NC2=C1.CC(C)=[Zr+2].[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of cyclopenta-1,3-diene;2-phenylcyclopenta[b]pyrrole;propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is CFQSMNNBZNQMCO-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9N.C5H5.C3H6.2ClH.Zr/c1-2-5-10(6-3-1)13-9-11-7-4-8-12(11)14-13;1-2-4-5-3-1;1-3-2;;;/h1-9H;1-3H,4H2;1-2H3;2*1H;/q;-1;;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;2-phenylcyclopenta[b]pyrrole;propan-2-ylidenezirconium(2+);dichloride?
cyclopenta-1,3-diene;2-phenylcyclopenta[b]pyrrole;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 448.53 g/mol, XLogP of -1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2-phenylcyclopenta[b]pyrrole;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 173103002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).