bis(4,5,6,7-tetrahydro-1H-inden-1-ide);zirconium(2+);hydrochloride

C18H23ClZr — CID 19352953

IUPACbis(4,5,6,7-tetrahydro-1H-inden-1-ide);zirconium(2+);hydrochloride
SMILESCl.[Zr+2].c1cc2c([cH-]1)CCCC2.c1cc2c([cH-]1)CCCC2
InChIInChI=1S/2C9H11.ClH.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;;/h2*3,6-7H,1-2,4-5H2;1H;/q2*-1;;+2
InChIKeyAZAFDJSIABTZIT-UHFFFAOYSA-N
MW366.06 g/mol
LogP4.99
Rot. Bonds

About bis(4,5,6,7-tetrahydro-1H-inden-1-ide);zirconium(2+);hydrochloride

bis(4,5,6,7-tetrahydro-1H-inden-1-ide);zirconium(2+);hydrochloride (PubChem CID 19352953) has the molecular formula C18H23ClZr and a molecular weight of 366.06 g/mol. Its IUPAC name is bis(4,5,6,7-tetrahydro-1H-inden-1-ide);zirconium(2+);hydrochloride.

Molecular Properties

Compound Namebis(4,5,6,7-tetrahydro-1H-inden-1-ide);zirconium(2+);hydrochloride
PubChem CID19352953
Molecular FormulaC18H23ClZr
Molecular Weight366.06 g/mol
Exact Mass364.05
IUPAC Namebis(4,5,6,7-tetrahydro-1H-inden-1-ide);zirconium(2+);hydrochloride
SMILESCl.[Zr+2].c1cc2c([cH-]1)CCCC2.c1cc2c([cH-]1)CCCC2
InChIInChI=1S/2C9H11.ClH.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;;/h2*3,6-7H,1-2,4-5H2;1H;/q2*-1;;+2
InChIKeyAZAFDJSIABTZIT-UHFFFAOYSA-N
XLogP4.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.06
LogP ≤ 54.99
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 bis(4,5,6,7-tetrahydro-1H-inden-1-ide);zirconium(2+);hydrochloride?
The IUPAC name of bis(4,5,6,7-tetrahydro-1H-inden-1-ide);zirconium(2+);hydrochloride (CID 19352953) is bis(4,5,6,7-tetrahydro-1H-inden-1-ide);zirconium(2+);hydrochloride.
What is the SMILES notation for bis(4,5,6,7-tetrahydro-1H-inden-1-ide);zirconium(2+);hydrochloride?
The canonical SMILES for bis(4,5,6,7-tetrahydro-1H-inden-1-ide);zirconium(2+);hydrochloride is Cl.[Zr+2].c1cc2c([cH-]1)CCCC2.c1cc2c([cH-]1)CCCC2.
What is the InChIKey of bis(4,5,6,7-tetrahydro-1H-inden-1-ide);zirconium(2+);hydrochloride?
The InChIKey is AZAFDJSIABTZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11.ClH.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;;/h2*3,6-7H,1-2,4-5H2;1H;/q2*-1;;+2.
What are the key properties of bis(4,5,6,7-tetrahydro-1H-inden-1-ide);zirconium(2+);hydrochloride?
bis(4,5,6,7-tetrahydro-1H-inden-1-ide);zirconium(2+);hydrochloride has a molecular weight of 366.06 g/mol, XLogP of 4.99, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,5,6,7-tetrahydro-1H-inden-1-ide);zirconium(2+);hydrochloride is sourced from PubChem (CID 19352953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).