CID 11100055

C21H22FeO+2 — CID 11100055

IUPAC—
SMILESO=C(CCCC[C]1[CH][CH][CH][CH]1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C16H17O.C5H5.Fe/c17-16(15-11-2-1-3-12-15)13-7-6-10-14-8-4-5-9-14;1-2-4-5-3-1;/h1-5,8-9,11-12H,6-7,10,13H2;1-5H;/q;;+2
InChIKeyBFKLUURRHGPBMK-UHFFFAOYSA-N
MW346.25 g/mol
LogP4.85
Rot. Bonds6

About CID 11100055

CID 11100055 (PubChem CID 11100055) has the molecular formula C21H22FeO+2 and a molecular weight of 346.25 g/mol.

Molecular Properties

Compound NameCID 11100055
PubChem CID11100055
Molecular FormulaC21H22FeO+2
Molecular Weight346.25 g/mol
Exact Mass346.10
IUPAC Name—
SMILESO=C(CCCC[C]1[CH][CH][CH][CH]1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C16H17O.C5H5.Fe/c17-16(15-11-2-1-3-12-15)13-7-6-10-14-8-4-5-9-14;1-2-4-5-3-1;/h1-5,8-9,11-12H,6-7,10,13H2;1-5H;/q;;+2
InChIKeyBFKLUURRHGPBMK-UHFFFAOYSA-N
XLogP4.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 11100055 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,15-diphenylpentadecane-1,15-dione
CID 159981687
CID 10923660
CID 10923660
1-phenylheptane-1,6-dione
CID 11333176
12-hydroxy-1-phenyldodecan-1-one
CID 11482778
1,8-diphenyloctane-1,3,8-trione
CID 140639735
1-phenylheptadecan-1-one
CID 577626
1-phenyloctadecane-1,17-dione
CID 70545901
1-phenyldodecane-1,11-dione
CID 13147766
5-oxo-5-phenylpentanamide
CID 3787245
1-phenyl-5-thiophen-3-ylpentan-1-one
CID 64503847
1,8-diphenyloctane-1,4,8-trione
CID 140639847
ethane;1-phenylpentan-1-one
CID 143728184

Frequently Asked Questions

What is the IUPAC name of CID 11100055?
The IUPAC name of CID 11100055 (CID 11100055) is not available.
What is the SMILES notation for CID 11100055?
The canonical SMILES for CID 11100055 is O=C(CCCC[C]1[CH][CH][CH][CH]1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11100055?
The InChIKey is BFKLUURRHGPBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17O.C5H5.Fe/c17-16(15-11-2-1-3-12-15)13-7-6-10-14-8-4-5-9-14;1-2-4-5-3-1;/h1-5,8-9,11-12H,6-7,10,13H2;1-5H;/q;;+2.
What are the key properties of CID 11100055?
CID 11100055 has a molecular weight of 346.25 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11100055 is sourced from PubChem (CID 11100055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).