CID 140615656

C18H16FeO — CID 140615656

IUPAC—
SMILESO=C(Cc1ccccc1)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C13H11O.C5H5.Fe/c14-13(12-8-4-5-9-12)10-11-6-2-1-3-7-11;1-2-4-5-3-1;/h1-9H,10H2;1-5H;
InChIKeyOAJOTYAHYVOIIE-UHFFFAOYSA-N
MW304.17 g/mol
LogP3.22
Rot. Bonds3

About CID 140615656

CID 140615656 (PubChem CID 140615656) has the molecular formula C18H16FeO and a molecular weight of 304.17 g/mol.

Molecular Properties

Compound NameCID 140615656
PubChem CID140615656
Molecular FormulaC18H16FeO
Molecular Weight304.17 g/mol
Exact Mass304.06
IUPAC Name—
SMILESO=C(Cc1ccccc1)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C13H11O.C5H5.Fe/c14-13(12-8-4-5-9-12)10-11-6-2-1-3-7-11;1-2-4-5-3-1;/h1-9H,10H2;1-5H;
InChIKeyOAJOTYAHYVOIIE-UHFFFAOYSA-N
XLogP3.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 140615656?
The IUPAC name of CID 140615656 (CID 140615656) is not available.
What is the SMILES notation for CID 140615656?
The canonical SMILES for CID 140615656 is O=C(Cc1ccccc1)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 140615656?
The InChIKey is OAJOTYAHYVOIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11O.C5H5.Fe/c14-13(12-8-4-5-9-12)10-11-6-2-1-3-7-11;1-2-4-5-3-1;/h1-9H,10H2;1-5H;.
What are the key properties of CID 140615656?
CID 140615656 has a molecular weight of 304.17 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140615656 is sourced from PubChem (CID 140615656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).