tris(2-propylcyclopenta-1,3-diene);tris(zirconium(2+));trichloride

C24H33Cl3Zr3 — CID 22617465

IUPACtris(2-propylcyclopenta-1,3-diene);tris(zirconium(2+));trichloride
SMILESCCCC1=[C-]CC=C1.CCCC1=[C-]CC=C1.CCCC1=[C-]CC=C1.[Cl-].[Cl-].[Cl-].[Zr+2].[Zr+2].[Zr+2]
InChIInChI=1S/3C8H11.3ClH.3Zr/c3*1-2-5-8-6-3-4-7-8;;;;;;/h3*3,6H,2,4-5H2,1H3;3*1H;;;/q3*-1;;;;3*+2/p-3
InChIKeyIFZKKAUBDIVQRF-UHFFFAOYSA-K
MW701.56 g/mol
LogP-1.57
Rot. Bonds6

About tris(2-propylcyclopenta-1,3-diene);tris(zirconium(2+));trichloride

tris(2-propylcyclopenta-1,3-diene);tris(zirconium(2+));trichloride (PubChem CID 22617465) has the molecular formula C24H33Cl3Zr3 and a molecular weight of 701.56 g/mol. Its IUPAC name is tris(2-propylcyclopenta-1,3-diene);tris(zirconium(2+));trichloride.

Molecular Properties

Compound Nametris(2-propylcyclopenta-1,3-diene);tris(zirconium(2+));trichloride
PubChem CID22617465
Molecular FormulaC24H33Cl3Zr3
Molecular Weight701.56 g/mol
Exact Mass695.88
IUPAC Nametris(2-propylcyclopenta-1,3-diene);tris(zirconium(2+));trichloride
SMILESCCCC1=[C-]CC=C1.CCCC1=[C-]CC=C1.CCCC1=[C-]CC=C1.[Cl-].[Cl-].[Cl-].[Zr+2].[Zr+2].[Zr+2]
InChIInChI=1S/3C8H11.3ClH.3Zr/c3*1-2-5-8-6-3-4-7-8;;;;;;/h3*3,6H,2,4-5H2,1H3;3*1H;;;/q3*-1;;;;3*+2/p-3
InChIKeyIFZKKAUBDIVQRF-UHFFFAOYSA-K
XLogP-1.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.56
LogP ≤ 5-1.57
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 tris(2-propylcyclopenta-1,3-diene);tris(zirconium(2+));trichloride?
The IUPAC name of tris(2-propylcyclopenta-1,3-diene);tris(zirconium(2+));trichloride (CID 22617465) is tris(2-propylcyclopenta-1,3-diene);tris(zirconium(2+));trichloride.
What is the SMILES notation for tris(2-propylcyclopenta-1,3-diene);tris(zirconium(2+));trichloride?
The canonical SMILES for tris(2-propylcyclopenta-1,3-diene);tris(zirconium(2+));trichloride is CCCC1=[C-]CC=C1.CCCC1=[C-]CC=C1.CCCC1=[C-]CC=C1.[Cl-].[Cl-].[Cl-].[Zr+2].[Zr+2].[Zr+2].
What is the InChIKey of tris(2-propylcyclopenta-1,3-diene);tris(zirconium(2+));trichloride?
The InChIKey is IFZKKAUBDIVQRF-UHFFFAOYSA-K. The full InChI is InChI=1S/3C8H11.3ClH.3Zr/c3*1-2-5-8-6-3-4-7-8;;;;;;/h3*3,6H,2,4-5H2,1H3;3*1H;;;/q3*-1;;;;3*+2/p-3.
What are the key properties of tris(2-propylcyclopenta-1,3-diene);tris(zirconium(2+));trichloride?
tris(2-propylcyclopenta-1,3-diene);tris(zirconium(2+));trichloride has a molecular weight of 701.56 g/mol, XLogP of -1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-propylcyclopenta-1,3-diene);tris(zirconium(2+));trichloride is sourced from PubChem (CID 22617465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).