1-(1H-inden-1-id-2-ylmethyl)inden-1-ide;zirconium(4+);dichloride

C19H14Cl2Zr — CID 87862083

IUPAC1-(1H-inden-1-id-2-ylmethyl)inden-1-ide;zirconium(4+);dichloride
SMILES[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(C[c-]3ccc4ccccc43)cc2c1
InChIInChI=1S/C19H14.2ClH.Zr/c1-2-7-17-12-14(11-16(17)6-1)13-18-10-9-15-5-3-4-8-19(15)18;;;/h1-12H,13H2;2*1H;/q-2;;;+4/p-2
InChIKeyYOOCCHDMYZWMCJ-UHFFFAOYSA-L
MW404.45 g/mol
LogP-0.97
Rot. Bonds2

About 1-(1H-inden-1-id-2-ylmethyl)inden-1-ide;zirconium(4+);dichloride

1-(1H-inden-1-id-2-ylmethyl)inden-1-ide;zirconium(4+);dichloride (PubChem CID 87862083) has the molecular formula C19H14Cl2Zr and a molecular weight of 404.45 g/mol. Its IUPAC name is 1-(1H-inden-1-id-2-ylmethyl)inden-1-ide;zirconium(4+);dichloride.

Molecular Properties

Compound Name1-(1H-inden-1-id-2-ylmethyl)inden-1-ide;zirconium(4+);dichloride
PubChem CID87862083
Molecular FormulaC19H14Cl2Zr
Molecular Weight404.45 g/mol
Exact Mass401.95
IUPAC Name1-(1H-inden-1-id-2-ylmethyl)inden-1-ide;zirconium(4+);dichloride
SMILES[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(C[c-]3ccc4ccccc43)cc2c1
InChIInChI=1S/C19H14.2ClH.Zr/c1-2-7-17-12-14(11-16(17)6-1)13-18-10-9-15-5-3-4-8-19(15)18;;;/h1-12H,13H2;2*1H;/q-2;;;+4/p-2
InChIKeyYOOCCHDMYZWMCJ-UHFFFAOYSA-L
XLogP-0.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 5-0.97
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-(1H-inden-1-id-2-ylmethyl)inden-1-ide;zirconium(4+);dichloride?
The IUPAC name of 1-(1H-inden-1-id-2-ylmethyl)inden-1-ide;zirconium(4+);dichloride (CID 87862083) is 1-(1H-inden-1-id-2-ylmethyl)inden-1-ide;zirconium(4+);dichloride.
What is the SMILES notation for 1-(1H-inden-1-id-2-ylmethyl)inden-1-ide;zirconium(4+);dichloride?
The canonical SMILES for 1-(1H-inden-1-id-2-ylmethyl)inden-1-ide;zirconium(4+);dichloride is [Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(C[c-]3ccc4ccccc43)cc2c1.
What is the InChIKey of 1-(1H-inden-1-id-2-ylmethyl)inden-1-ide;zirconium(4+);dichloride?
The InChIKey is YOOCCHDMYZWMCJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H14.2ClH.Zr/c1-2-7-17-12-14(11-16(17)6-1)13-18-10-9-15-5-3-4-8-19(15)18;;;/h1-12H,13H2;2*1H;/q-2;;;+4/p-2.
What are the key properties of 1-(1H-inden-1-id-2-ylmethyl)inden-1-ide;zirconium(4+);dichloride?
1-(1H-inden-1-id-2-ylmethyl)inden-1-ide;zirconium(4+);dichloride has a molecular weight of 404.45 g/mol, XLogP of -0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-inden-1-id-2-ylmethyl)inden-1-ide;zirconium(4+);dichloride is sourced from PubChem (CID 87862083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).