chloromethane;ethane;bis(1H-inden-1-ide);zirconium(4+)

C21H21ClZr — CID 172681800

IUPACchloromethane;ethane;bis(1H-inden-1-ide);zirconium(4+)
SMILES[CH2-]C.[CH2-]Cl.[Zr+4].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C9H7.C2H5.CH2Cl.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;2*1-2;/h2*1-7H;1H2,2H3;1H2;/q4*-1;+4
InChIKeyMMNIMYGZEDKYIN-UHFFFAOYSA-N
MW400.08 g/mol
LogP6.97
Rot. Bonds

About chloromethane;ethane;bis(1H-inden-1-ide);zirconium(4+)

chloromethane;ethane;bis(1H-inden-1-ide);zirconium(4+) (PubChem CID 172681800) has the molecular formula C21H21ClZr and a molecular weight of 400.08 g/mol. Its IUPAC name is chloromethane;ethane;bis(1H-inden-1-ide);zirconium(4+).

Molecular Properties

Compound Namechloromethane;ethane;bis(1H-inden-1-ide);zirconium(4+)
PubChem CID172681800
Molecular FormulaC21H21ClZr
Molecular Weight400.08 g/mol
Exact Mass398.04
IUPAC Namechloromethane;ethane;bis(1H-inden-1-ide);zirconium(4+)
SMILES[CH2-]C.[CH2-]Cl.[Zr+4].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C9H7.C2H5.CH2Cl.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;2*1-2;/h2*1-7H;1H2,2H3;1H2;/q4*-1;+4
InChIKeyMMNIMYGZEDKYIN-UHFFFAOYSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.08
LogP ≤ 56.97
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 chloromethane;ethane;bis(1H-inden-1-ide);zirconium(4+)?
The IUPAC name of chloromethane;ethane;bis(1H-inden-1-ide);zirconium(4+) (CID 172681800) is chloromethane;ethane;bis(1H-inden-1-ide);zirconium(4+).
What is the SMILES notation for chloromethane;ethane;bis(1H-inden-1-ide);zirconium(4+)?
The canonical SMILES for chloromethane;ethane;bis(1H-inden-1-ide);zirconium(4+) is [CH2-]C.[CH2-]Cl.[Zr+4].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of chloromethane;ethane;bis(1H-inden-1-ide);zirconium(4+)?
The InChIKey is MMNIMYGZEDKYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7.C2H5.CH2Cl.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;2*1-2;/h2*1-7H;1H2,2H3;1H2;/q4*-1;+4.
What are the key properties of chloromethane;ethane;bis(1H-inden-1-ide);zirconium(4+)?
chloromethane;ethane;bis(1H-inden-1-ide);zirconium(4+) has a molecular weight of 400.08 g/mol, XLogP of 6.97, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;ethane;bis(1H-inden-1-ide);zirconium(4+) is sourced from PubChem (CID 172681800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).