ethene;bis(1H-inden-1-ide);methanolate;zirconium(4+);chloride

C21H21ClOZr — CID 173230706

IUPACethene;bis(1H-inden-1-ide);methanolate;zirconium(4+);chloride
SMILESC=C.C[O-].[Cl-].[Zr+4].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C9H7.C2H4.CH3O.ClH.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;2*1-2;;/h2*1-7H;1-2H2;1H3;1H;/q2*-1;;-1;;+4/p-1
InChIKeyAULBSURBAXCSJL-UHFFFAOYSA-M
MW416.08 g/mol
LogP1.90
Rot. Bonds

About ethene;bis(1H-inden-1-ide);methanolate;zirconium(4+);chloride

ethene;bis(1H-inden-1-ide);methanolate;zirconium(4+);chloride (PubChem CID 173230706) has the molecular formula C21H21ClOZr and a molecular weight of 416.08 g/mol. Its IUPAC name is ethene;bis(1H-inden-1-ide);methanolate;zirconium(4+);chloride.

Molecular Properties

Compound Nameethene;bis(1H-inden-1-ide);methanolate;zirconium(4+);chloride
PubChem CID173230706
Molecular FormulaC21H21ClOZr
Molecular Weight416.08 g/mol
Exact Mass414.03
IUPAC Nameethene;bis(1H-inden-1-ide);methanolate;zirconium(4+);chloride
SMILESC=C.C[O-].[Cl-].[Zr+4].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C9H7.C2H4.CH3O.ClH.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;2*1-2;;/h2*1-7H;1-2H2;1H3;1H;/q2*-1;;-1;;+4/p-1
InChIKeyAULBSURBAXCSJL-UHFFFAOYSA-M
XLogP1.90
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.08
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethene;bis(1H-inden-1-ide);methanolate;zirconium(4+);chloride?
The IUPAC name of ethene;bis(1H-inden-1-ide);methanolate;zirconium(4+);chloride (CID 173230706) is ethene;bis(1H-inden-1-ide);methanolate;zirconium(4+);chloride.
What is the SMILES notation for ethene;bis(1H-inden-1-ide);methanolate;zirconium(4+);chloride?
The canonical SMILES for ethene;bis(1H-inden-1-ide);methanolate;zirconium(4+);chloride is C=C.C[O-].[Cl-].[Zr+4].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of ethene;bis(1H-inden-1-ide);methanolate;zirconium(4+);chloride?
The InChIKey is AULBSURBAXCSJL-UHFFFAOYSA-M. The full InChI is InChI=1S/2C9H7.C2H4.CH3O.ClH.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;2*1-2;;/h2*1-7H;1-2H2;1H3;1H;/q2*-1;;-1;;+4/p-1.
What are the key properties of ethene;bis(1H-inden-1-ide);methanolate;zirconium(4+);chloride?
ethene;bis(1H-inden-1-ide);methanolate;zirconium(4+);chloride has a molecular weight of 416.08 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;bis(1H-inden-1-ide);methanolate;zirconium(4+);chloride is sourced from PubChem (CID 173230706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).