CID 11374895

C29H26FeN2O+2 — CID 11374895

IUPAC—
SMILESCOc1cccc2c1CCc1c-2nn(Cc2ccccc2)c1[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C24H21N2O.C5H5.Fe/c1-27-22-13-7-12-20-19(22)14-15-21-23(20)25-26(16-17-8-3-2-4-9-17)24(21)18-10-5-6-11-18;1-2-4-5-3-1;/h2-13H,14-16H2,1H3;1-5H;/q;;+2
InChIKeyQEYLMJYJYJVGIH-UHFFFAOYSA-N
MW474.39 g/mol
LogP5.48
Rot. Bonds4

About CID 11374895

CID 11374895 (PubChem CID 11374895) has the molecular formula C29H26FeN2O+2 and a molecular weight of 474.39 g/mol.

Molecular Properties

Compound NameCID 11374895
PubChem CID11374895
Molecular FormulaC29H26FeN2O+2
Molecular Weight474.39 g/mol
Exact Mass474.14
IUPAC Name—
SMILESCOc1cccc2c1CCc1c-2nn(Cc2ccccc2)c1[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C24H21N2O.C5H5.Fe/c1-27-22-13-7-12-20-19(22)14-15-21-23(20)25-26(16-17-8-3-2-4-9-17)24(21)18-10-5-6-11-18;1-2-4-5-3-1;/h2-13H,14-16H2,1H3;1-5H;/q;;+2
InChIKeyQEYLMJYJYJVGIH-UHFFFAOYSA-N
XLogP5.48
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.39
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 11374895?
The IUPAC name of CID 11374895 (CID 11374895) is not available.
What is the SMILES notation for CID 11374895?
The canonical SMILES for CID 11374895 is COc1cccc2c1CCc1c-2nn(Cc2ccccc2)c1[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11374895?
The InChIKey is QEYLMJYJYJVGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N2O.C5H5.Fe/c1-27-22-13-7-12-20-19(22)14-15-21-23(20)25-26(16-17-8-3-2-4-9-17)24(21)18-10-5-6-11-18;1-2-4-5-3-1;/h2-13H,14-16H2,1H3;1-5H;/q;;+2.
What are the key properties of CID 11374895?
CID 11374895 has a molecular weight of 474.39 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11374895 is sourced from PubChem (CID 11374895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).