CID 57408999

C16H14FeN2+2 — CID 57408999

IUPAC—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](/C=C/c2ccncn2)[CH]1.[Fe+2]
InChIInChI=1S/C11H9N2.C5H5.Fe/c1-2-4-10(3-1)5-6-11-7-8-12-9-13-11;1-2-4-5-3-1;/h1-9H;1-5H;/q;;+2/b6-5+;;
InChIKeyQLKDUXJDZDEGMS-TXOOBNKBSA-N
MW290.15 g/mol
LogP2.91
Rot. Bonds2

About CID 57408999

CID 57408999 (PubChem CID 57408999) has the molecular formula C16H14FeN2+2 and a molecular weight of 290.15 g/mol.

Molecular Properties

Compound NameCID 57408999
PubChem CID57408999
Molecular FormulaC16H14FeN2+2
Molecular Weight290.15 g/mol
Exact Mass290.05
IUPAC Name—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](/C=C/c2ccncn2)[CH]1.[Fe+2]
InChIInChI=1S/C11H9N2.C5H5.Fe/c1-2-4-10(3-1)5-6-11-7-8-12-9-13-11;1-2-4-5-3-1;/h1-9H;1-5H;/q;;+2/b6-5+;;
InChIKeyQLKDUXJDZDEGMS-TXOOBNKBSA-N
XLogP2.91
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 57408999?
The IUPAC name of CID 57408999 (CID 57408999) is not available.
What is the SMILES notation for CID 57408999?
The canonical SMILES for CID 57408999 is [CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](/C=C/c2ccncn2)[CH]1.[Fe+2].
What is the InChIKey of CID 57408999?
The InChIKey is QLKDUXJDZDEGMS-TXOOBNKBSA-N. The full InChI is InChI=1S/C11H9N2.C5H5.Fe/c1-2-4-10(3-1)5-6-11-7-8-12-9-13-11;1-2-4-5-3-1;/h1-9H;1-5H;/q;;+2/b6-5+;;.
What are the key properties of CID 57408999?
CID 57408999 has a molecular weight of 290.15 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57408999 is sourced from PubChem (CID 57408999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).