CID 134873659

C18H17FeN — CID 134873659

IUPAC—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](/C=N/Cc2ccccc2)[CH]1.[Fe]
InChIInChI=1S/C13H12N.C5H5.Fe/c1-2-6-12(7-3-1)10-14-11-13-8-4-5-9-13;1-2-4-5-3-1;/h1-9,11H,10H2;1-5H;/b14-11+;;
InChIKeyMFULGAIVAJMUQH-IVKCLRODSA-N
MW303.19 g/mol
LogP3.68
Rot. Bonds3

About CID 134873659

CID 134873659 (PubChem CID 134873659) has the molecular formula C18H17FeN and a molecular weight of 303.19 g/mol.

Molecular Properties

Compound NameCID 134873659
PubChem CID134873659
Molecular FormulaC18H17FeN
Molecular Weight303.19 g/mol
Exact Mass303.07
IUPAC Name—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](/C=N/Cc2ccccc2)[CH]1.[Fe]
InChIInChI=1S/C13H12N.C5H5.Fe/c1-2-6-12(7-3-1)10-14-11-13-8-4-5-9-13;1-2-4-5-3-1;/h1-9,11H,10H2;1-5H;/b14-11+;;
InChIKeyMFULGAIVAJMUQH-IVKCLRODSA-N
XLogP3.68
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134873659?
The IUPAC name of CID 134873659 (CID 134873659) is not available.
What is the SMILES notation for CID 134873659?
The canonical SMILES for CID 134873659 is [CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](/C=N/Cc2ccccc2)[CH]1.[Fe].
What is the InChIKey of CID 134873659?
The InChIKey is MFULGAIVAJMUQH-IVKCLRODSA-N. The full InChI is InChI=1S/C13H12N.C5H5.Fe/c1-2-6-12(7-3-1)10-14-11-13-8-4-5-9-13;1-2-4-5-3-1;/h1-9,11H,10H2;1-5H;/b14-11+;;.
What are the key properties of CID 134873659?
CID 134873659 has a molecular weight of 303.19 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134873659 is sourced from PubChem (CID 134873659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).