cyclopenta-1,3-diene;dichlorozirconium;1-(1H-inden-1-yl)-1H-indene

C23H19Cl2Zr- — CID 19077874

IUPACcyclopenta-1,3-diene;dichlorozirconium;1-(1H-inden-1-yl)-1H-indene
SMILESC1=CC(C2C=Cc3ccccc32)c2ccccc21.Cl[Zr]Cl.[C-]1=CC=CC1
InChIInChI=1S/C18H14.C5H5.2ClH.Zr/c1-3-7-15-13(5-1)9-11-17(15)18-12-10-14-6-2-4-8-16(14)18;1-2-4-5-3-1;;;/h1-12,17-18H;1-3H,4H2;2*1H;/q;-1;;;+2/p-2
InChIKeyZTZTWBPRCLCLQL-UHFFFAOYSA-L
MW457.54 g/mol
LogP7.29
Rot. Bonds1

About cyclopenta-1,3-diene;dichlorozirconium;1-(1H-inden-1-yl)-1H-indene

cyclopenta-1,3-diene;dichlorozirconium;1-(1H-inden-1-yl)-1H-indene (PubChem CID 19077874) has the molecular formula C23H19Cl2Zr- and a molecular weight of 457.54 g/mol. Its IUPAC name is cyclopenta-1,3-diene;dichlorozirconium;1-(1H-inden-1-yl)-1H-indene.

Molecular Properties

Compound Namecyclopenta-1,3-diene;dichlorozirconium;1-(1H-inden-1-yl)-1H-indene
PubChem CID19077874
Molecular FormulaC23H19Cl2Zr-
Molecular Weight457.54 g/mol
Exact Mass454.99
IUPAC Namecyclopenta-1,3-diene;dichlorozirconium;1-(1H-inden-1-yl)-1H-indene
SMILESC1=CC(C2C=Cc3ccccc32)c2ccccc21.Cl[Zr]Cl.[C-]1=CC=CC1
InChIInChI=1S/C18H14.C5H5.2ClH.Zr/c1-3-7-15-13(5-1)9-11-17(15)18-12-10-14-6-2-4-8-16(14)18;1-2-4-5-3-1;;;/h1-12,17-18H;1-3H,4H2;2*1H;/q;-1;;;+2/p-2
InChIKeyZTZTWBPRCLCLQL-UHFFFAOYSA-L
XLogP7.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 57.29
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;1-(1H-inden-1-yl)-1H-indene?
The IUPAC name of cyclopenta-1,3-diene;dichlorozirconium;1-(1H-inden-1-yl)-1H-indene (CID 19077874) is cyclopenta-1,3-diene;dichlorozirconium;1-(1H-inden-1-yl)-1H-indene.
What is the SMILES notation for cyclopenta-1,3-diene;dichlorozirconium;1-(1H-inden-1-yl)-1H-indene?
The canonical SMILES for cyclopenta-1,3-diene;dichlorozirconium;1-(1H-inden-1-yl)-1H-indene is C1=CC(C2C=Cc3ccccc32)c2ccccc21.Cl[Zr]Cl.[C-]1=CC=CC1.
What is the InChIKey of cyclopenta-1,3-diene;dichlorozirconium;1-(1H-inden-1-yl)-1H-indene?
The InChIKey is ZTZTWBPRCLCLQL-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H14.C5H5.2ClH.Zr/c1-3-7-15-13(5-1)9-11-17(15)18-12-10-14-6-2-4-8-16(14)18;1-2-4-5-3-1;;;/h1-12,17-18H;1-3H,4H2;2*1H;/q;-1;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;dichlorozirconium;1-(1H-inden-1-yl)-1H-indene?
cyclopenta-1,3-diene;dichlorozirconium;1-(1H-inden-1-yl)-1H-indene has a molecular weight of 457.54 g/mol, XLogP of 7.29, 1 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;1-(1H-inden-1-yl)-1H-indene is sourced from PubChem (CID 19077874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).