CID 11729750

C24H20F2FeO2+2 — CID 11729750

IUPAC—
SMILESOC([C]1[CH][CH][CH][CH]1)c1ccc(F)cc1.OC([C]1[CH][CH][CH][CH]1)c1ccc(F)cc1.[Fe+2]
InChIInChI=1S/2C12H10FO.Fe/c2*13-11-7-5-10(6-8-11)12(14)9-3-1-2-4-9;/h2*1-8,12,14H;/q;;+2
InChIKeyXZAMVEVHKKFZBD-UHFFFAOYSA-N
MW434.26 g/mol
LogP4.53
Rot. Bonds4

About CID 11729750

CID 11729750 (PubChem CID 11729750) has the molecular formula C24H20F2FeO2+2 and a molecular weight of 434.26 g/mol.

Molecular Properties

Compound NameCID 11729750
PubChem CID11729750
Molecular FormulaC24H20F2FeO2+2
Molecular Weight434.26 g/mol
Exact Mass434.08
IUPAC Name—
SMILESOC([C]1[CH][CH][CH][CH]1)c1ccc(F)cc1.OC([C]1[CH][CH][CH][CH]1)c1ccc(F)cc1.[Fe+2]
InChIInChI=1S/2C12H10FO.Fe/c2*13-11-7-5-10(6-8-11)12(14)9-3-1-2-4-9;/h2*1-8,12,14H;/q;;+2
InChIKeyXZAMVEVHKKFZBD-UHFFFAOYSA-N
XLogP4.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.26
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 11729750?
The IUPAC name of CID 11729750 (CID 11729750) is not available.
What is the SMILES notation for CID 11729750?
The canonical SMILES for CID 11729750 is OC([C]1[CH][CH][CH][CH]1)c1ccc(F)cc1.OC([C]1[CH][CH][CH][CH]1)c1ccc(F)cc1.[Fe+2].
What is the InChIKey of CID 11729750?
The InChIKey is XZAMVEVHKKFZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10FO.Fe/c2*13-11-7-5-10(6-8-11)12(14)9-3-1-2-4-9;/h2*1-8,12,14H;/q;;+2.
What are the key properties of CID 11729750?
CID 11729750 has a molecular weight of 434.26 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11729750 is sourced from PubChem (CID 11729750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).