CID 66561821

C21H20FeN2+2 — CID 66561821

IUPAC—
SMILESCN(C)c1ccc2ccc([C]3[CH][CH][CH][CH]3)nc2c1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C16H15N2.C5H5.Fe/c1-18(2)14-9-7-13-8-10-15(17-16(13)11-14)12-5-3-4-6-12;1-2-4-5-3-1;/h3-11H,1-2H3;1-5H;/q;;+2
InChIKeyWDECMWCNKVTREO-UHFFFAOYSA-N
MW356.25 g/mol
LogP4.07
Rot. Bonds2

About CID 66561821

CID 66561821 (PubChem CID 66561821) has the molecular formula C21H20FeN2+2 and a molecular weight of 356.25 g/mol.

Molecular Properties

Compound NameCID 66561821
PubChem CID66561821
Molecular FormulaC21H20FeN2+2
Molecular Weight356.25 g/mol
Exact Mass356.10
IUPAC Name—
SMILESCN(C)c1ccc2ccc([C]3[CH][CH][CH][CH]3)nc2c1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C16H15N2.C5H5.Fe/c1-18(2)14-9-7-13-8-10-15(17-16(13)11-14)12-5-3-4-6-12;1-2-4-5-3-1;/h3-11H,1-2H3;1-5H;/q;;+2
InChIKeyWDECMWCNKVTREO-UHFFFAOYSA-N
XLogP4.07
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 54.07
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 66561821?
The IUPAC name of CID 66561821 (CID 66561821) is not available.
What is the SMILES notation for CID 66561821?
The canonical SMILES for CID 66561821 is CN(C)c1ccc2ccc([C]3[CH][CH][CH][CH]3)nc2c1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 66561821?
The InChIKey is WDECMWCNKVTREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N2.C5H5.Fe/c1-18(2)14-9-7-13-8-10-15(17-16(13)11-14)12-5-3-4-6-12;1-2-4-5-3-1;/h3-11H,1-2H3;1-5H;/q;;+2.
What are the key properties of CID 66561821?
CID 66561821 has a molecular weight of 356.25 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66561821 is sourced from PubChem (CID 66561821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).