1H-inden-1-ide;methanidylbenzene;zirconium(3+)

C23H21Zr — CID 154457390

IUPAC1H-inden-1-ide;methanidylbenzene;zirconium(3+)
SMILES[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+3].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.2C7H7.Zr/c1-2-5-9-7-3-6-8(9)4-1;2*1-7-5-3-2-4-6-7;/h1-7H;2*2-6H,1H2;/q3*-1;+3
InChIKeyWFXAZZIKPIAVBP-UHFFFAOYSA-N
MW388.65 g/mol
LogP6.29
Rot. Bonds

About 1H-inden-1-ide;methanidylbenzene;zirconium(3+)

1H-inden-1-ide;methanidylbenzene;zirconium(3+) (PubChem CID 154457390) has the molecular formula C23H21Zr and a molecular weight of 388.65 g/mol. Its IUPAC name is 1H-inden-1-ide;methanidylbenzene;zirconium(3+).

Molecular Properties

Compound Name1H-inden-1-ide;methanidylbenzene;zirconium(3+)
PubChem CID154457390
Molecular FormulaC23H21Zr
Molecular Weight388.65 g/mol
Exact Mass387.07
IUPAC Name1H-inden-1-ide;methanidylbenzene;zirconium(3+)
SMILES[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+3].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.2C7H7.Zr/c1-2-5-9-7-3-6-8(9)4-1;2*1-7-5-3-2-4-6-7;/h1-7H;2*2-6H,1H2;/q3*-1;+3
InChIKeyWFXAZZIKPIAVBP-UHFFFAOYSA-N
XLogP6.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.65
LogP ≤ 56.29
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 1H-inden-1-ide;methanidylbenzene;zirconium(3+)?
The IUPAC name of 1H-inden-1-ide;methanidylbenzene;zirconium(3+) (CID 154457390) is 1H-inden-1-ide;methanidylbenzene;zirconium(3+).
What is the SMILES notation for 1H-inden-1-ide;methanidylbenzene;zirconium(3+)?
The canonical SMILES for 1H-inden-1-ide;methanidylbenzene;zirconium(3+) is [CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+3].c1ccc2[cH-]ccc2c1.
What is the InChIKey of 1H-inden-1-ide;methanidylbenzene;zirconium(3+)?
The InChIKey is WFXAZZIKPIAVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7.2C7H7.Zr/c1-2-5-9-7-3-6-8(9)4-1;2*1-7-5-3-2-4-6-7;/h1-7H;2*2-6H,1H2;/q3*-1;+3.
What are the key properties of 1H-inden-1-ide;methanidylbenzene;zirconium(3+)?
1H-inden-1-ide;methanidylbenzene;zirconium(3+) has a molecular weight of 388.65 g/mol, XLogP of 6.29, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-inden-1-ide;methanidylbenzene;zirconium(3+) is sourced from PubChem (CID 154457390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).