dichlorozirconium(2+);3-[2-(3H-inden-3-id-1-yl)ethyl]-1H-inden-1-ide

C20H16Cl2Zr — CID 15806102

IUPACdichlorozirconium(2+);3-[2-(3H-inden-3-id-1-yl)ethyl]-1H-inden-1-ide
SMILESCl[Zr+2]Cl.c1ccc2c(CCc3c[cH-]c4ccccc34)c[cH-]c2c1
InChIInChI=1S/C20H16.2ClH.Zr/c1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;;;/h1-12H,13-14H2;2*1H;/q-2;;;+4/p-2
InChIKeyTYGIJVHJINRQJV-UHFFFAOYSA-L
MW418.48 g/mol
LogP6.59
Rot. Bonds3

About dichlorozirconium(2+);3-[2-(3H-inden-3-id-1-yl)ethyl]-1H-inden-1-ide

dichlorozirconium(2+);3-[2-(3H-inden-3-id-1-yl)ethyl]-1H-inden-1-ide (PubChem CID 15806102) has the molecular formula C20H16Cl2Zr and a molecular weight of 418.48 g/mol. Its IUPAC name is dichlorozirconium(2+);3-[2-(3H-inden-3-id-1-yl)ethyl]-1H-inden-1-ide.

Molecular Properties

Compound Namedichlorozirconium(2+);3-[2-(3H-inden-3-id-1-yl)ethyl]-1H-inden-1-ide
PubChem CID15806102
Molecular FormulaC20H16Cl2Zr
Molecular Weight418.48 g/mol
Exact Mass415.97
IUPAC Namedichlorozirconium(2+);3-[2-(3H-inden-3-id-1-yl)ethyl]-1H-inden-1-ide
SMILESCl[Zr+2]Cl.c1ccc2c(CCc3c[cH-]c4ccccc34)c[cH-]c2c1
InChIInChI=1S/C20H16.2ClH.Zr/c1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;;;/h1-12H,13-14H2;2*1H;/q-2;;;+4/p-2
InChIKeyTYGIJVHJINRQJV-UHFFFAOYSA-L
XLogP6.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 56.59
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 dichlorozirconium(2+);3-[2-(3H-inden-3-id-1-yl)ethyl]-1H-inden-1-ide?
The IUPAC name of dichlorozirconium(2+);3-[2-(3H-inden-3-id-1-yl)ethyl]-1H-inden-1-ide (CID 15806102) is dichlorozirconium(2+);3-[2-(3H-inden-3-id-1-yl)ethyl]-1H-inden-1-ide.
What is the SMILES notation for dichlorozirconium(2+);3-[2-(3H-inden-3-id-1-yl)ethyl]-1H-inden-1-ide?
The canonical SMILES for dichlorozirconium(2+);3-[2-(3H-inden-3-id-1-yl)ethyl]-1H-inden-1-ide is Cl[Zr+2]Cl.c1ccc2c(CCc3c[cH-]c4ccccc34)c[cH-]c2c1.
What is the InChIKey of dichlorozirconium(2+);3-[2-(3H-inden-3-id-1-yl)ethyl]-1H-inden-1-ide?
The InChIKey is TYGIJVHJINRQJV-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H16.2ClH.Zr/c1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;;;/h1-12H,13-14H2;2*1H;/q-2;;;+4/p-2.
What are the key properties of dichlorozirconium(2+);3-[2-(3H-inden-3-id-1-yl)ethyl]-1H-inden-1-ide?
dichlorozirconium(2+);3-[2-(3H-inden-3-id-1-yl)ethyl]-1H-inden-1-ide has a molecular weight of 418.48 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium(2+);3-[2-(3H-inden-3-id-1-yl)ethyl]-1H-inden-1-ide is sourced from PubChem (CID 15806102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).