cyclopenta-1,3-diene;2-iodo-9H-fluoren-9-ide;zirconium(4+);dichloride

C18H13Cl2IZr — CID 87394294

IUPACcyclopenta-1,3-diene;2-iodo-9H-fluoren-9-ide;zirconium(4+);dichloride
SMILESIc1ccc2c(c1)[cH-]c1ccccc12.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C13H8I.C5H5.2ClH.Zr/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13;1-2-4-5-3-1;;;/h1-8H;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyYIJGUAYJDROIMA-UHFFFAOYSA-L
MW518.34 g/mol
LogP-0.37
Rot. Bonds

About cyclopenta-1,3-diene;2-iodo-9H-fluoren-9-ide;zirconium(4+);dichloride

cyclopenta-1,3-diene;2-iodo-9H-fluoren-9-ide;zirconium(4+);dichloride (PubChem CID 87394294) has the molecular formula C18H13Cl2IZr and a molecular weight of 518.34 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2-iodo-9H-fluoren-9-ide;zirconium(4+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;2-iodo-9H-fluoren-9-ide;zirconium(4+);dichloride
PubChem CID87394294
Molecular FormulaC18H13Cl2IZr
Molecular Weight518.34 g/mol
Exact Mass515.85
IUPAC Namecyclopenta-1,3-diene;2-iodo-9H-fluoren-9-ide;zirconium(4+);dichloride
SMILESIc1ccc2c(c1)[cH-]c1ccccc12.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C13H8I.C5H5.2ClH.Zr/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13;1-2-4-5-3-1;;;/h1-8H;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyYIJGUAYJDROIMA-UHFFFAOYSA-L
XLogP-0.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.34
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;2-iodo-9H-fluoren-9-ide;zirconium(4+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;2-iodo-9H-fluoren-9-ide;zirconium(4+);dichloride (CID 87394294) is cyclopenta-1,3-diene;2-iodo-9H-fluoren-9-ide;zirconium(4+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;2-iodo-9H-fluoren-9-ide;zirconium(4+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;2-iodo-9H-fluoren-9-ide;zirconium(4+);dichloride is Ic1ccc2c(c1)[cH-]c1ccccc12.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of cyclopenta-1,3-diene;2-iodo-9H-fluoren-9-ide;zirconium(4+);dichloride?
The InChIKey is YIJGUAYJDROIMA-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H8I.C5H5.2ClH.Zr/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13;1-2-4-5-3-1;;;/h1-8H;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of cyclopenta-1,3-diene;2-iodo-9H-fluoren-9-ide;zirconium(4+);dichloride?
cyclopenta-1,3-diene;2-iodo-9H-fluoren-9-ide;zirconium(4+);dichloride has a molecular weight of 518.34 g/mol, XLogP of -0.37, 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;2-iodo-9H-fluoren-9-ide;zirconium(4+);dichloride is sourced from PubChem (CID 87394294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).