CID 11554354

C26H23ClFeO2+2 — CID 11554354

IUPAC—
SMILESOc1ccc(C(=C(CCCl)[C]2[CH][CH][CH][CH]2)c2ccc(O)cc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C21H18ClO2.C5H5.Fe/c22-14-13-20(15-3-1-2-4-15)21(16-5-9-18(23)10-6-16)17-7-11-19(24)12-8-17;1-2-4-5-3-1;/h1-12,23-24H,13-14H2;1-5H;/q;;+2
InChIKeyZNQKBEOQVNABAV-UHFFFAOYSA-N
MW458.77 g/mol
LogP5.95
Rot. Bonds5

About CID 11554354

CID 11554354 (PubChem CID 11554354) has the molecular formula C26H23ClFeO2+2 and a molecular weight of 458.77 g/mol.

Molecular Properties

Compound NameCID 11554354
PubChem CID11554354
Molecular FormulaC26H23ClFeO2+2
Molecular Weight458.77 g/mol
Exact Mass458.07
IUPAC Name—
SMILESOc1ccc(C(=C(CCCl)[C]2[CH][CH][CH][CH]2)c2ccc(O)cc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C21H18ClO2.C5H5.Fe/c22-14-13-20(15-3-1-2-4-15)21(16-5-9-18(23)10-6-16)17-7-11-19(24)12-8-17;1-2-4-5-3-1;/h1-12,23-24H,13-14H2;1-5H;/q;;+2
InChIKeyZNQKBEOQVNABAV-UHFFFAOYSA-N
XLogP5.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11554354?
The IUPAC name of CID 11554354 (CID 11554354) is not available.
What is the SMILES notation for CID 11554354?
The canonical SMILES for CID 11554354 is Oc1ccc(C(=C(CCCl)[C]2[CH][CH][CH][CH]2)c2ccc(O)cc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11554354?
The InChIKey is ZNQKBEOQVNABAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClO2.C5H5.Fe/c22-14-13-20(15-3-1-2-4-15)21(16-5-9-18(23)10-6-16)17-7-11-19(24)12-8-17;1-2-4-5-3-1;/h1-12,23-24H,13-14H2;1-5H;/q;;+2.
What are the key properties of CID 11554354?
CID 11554354 has a molecular weight of 458.77 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11554354 is sourced from PubChem (CID 11554354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).