1-ethyl-3-phenylinden-1-ide;zirconium;dihydrochloride

C17H17Cl2Zr- — CID 174996133

IUPAC1-ethyl-3-phenylinden-1-ide;zirconium;dihydrochloride
SMILESCC[c-]1cc(-c2ccccc2)c2ccccc21.Cl.Cl.[Zr]
InChIInChI=1S/C17H15.2ClH.Zr/c1-2-13-12-17(14-8-4-3-5-9-14)16-11-7-6-10-15(13)16;;;/h3-12H,2H2,1H3;2*1H;/q-1;;;
InChIKeyNWJFVUHTYJWNQJ-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.63
Rot. Bonds2

About 1-ethyl-3-phenylinden-1-ide;zirconium;dihydrochloride

1-ethyl-3-phenylinden-1-ide;zirconium;dihydrochloride (PubChem CID 174996133) has the molecular formula C17H17Cl2Zr- and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-ethyl-3-phenylinden-1-ide;zirconium;dihydrochloride.

Molecular Properties

Compound Name1-ethyl-3-phenylinden-1-ide;zirconium;dihydrochloride
PubChem CID174996133
Molecular FormulaC17H17Cl2Zr-
Molecular Weight383.45 g/mol
Exact Mass380.98
IUPAC Name1-ethyl-3-phenylinden-1-ide;zirconium;dihydrochloride
SMILESCC[c-]1cc(-c2ccccc2)c2ccccc21.Cl.Cl.[Zr]
InChIInChI=1S/C17H15.2ClH.Zr/c1-2-13-12-17(14-8-4-3-5-9-14)16-11-7-6-10-15(13)16;;;/h3-12H,2H2,1H3;2*1H;/q-1;;;
InChIKeyNWJFVUHTYJWNQJ-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.63
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 1-ethyl-3-phenylinden-1-ide;zirconium;dihydrochloride?
The IUPAC name of 1-ethyl-3-phenylinden-1-ide;zirconium;dihydrochloride (CID 174996133) is 1-ethyl-3-phenylinden-1-ide;zirconium;dihydrochloride.
What is the SMILES notation for 1-ethyl-3-phenylinden-1-ide;zirconium;dihydrochloride?
The canonical SMILES for 1-ethyl-3-phenylinden-1-ide;zirconium;dihydrochloride is CC[c-]1cc(-c2ccccc2)c2ccccc21.Cl.Cl.[Zr].
What is the InChIKey of 1-ethyl-3-phenylinden-1-ide;zirconium;dihydrochloride?
The InChIKey is NWJFVUHTYJWNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15.2ClH.Zr/c1-2-13-12-17(14-8-4-3-5-9-14)16-11-7-6-10-15(13)16;;;/h3-12H,2H2,1H3;2*1H;/q-1;;;.
What are the key properties of 1-ethyl-3-phenylinden-1-ide;zirconium;dihydrochloride?
1-ethyl-3-phenylinden-1-ide;zirconium;dihydrochloride has a molecular weight of 383.45 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-phenylinden-1-ide;zirconium;dihydrochloride is sourced from PubChem (CID 174996133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).