CID 11720775

C22H23F3FeO2Rh+2 — CID 11720775

IUPAC—
SMILESO=C(CC(=O)C(F)(F)F)[C]1[CH][CH][CH][CH]1.[CH]1[CH]CC[CH][CH]CC1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Rh]
InChIInChI=1S/C9H6F3O2.C8H12.C5H5.Fe.Rh/c10-9(11,12)8(14)5-7(13)6-3-1-2-4-6;1-2-4-6-8-7-5-3-1;1-2-4-5-3-1;;/h1-4H,5H2;1-2,7-8H,3-6H2;1-5H;;/q;;;+2;
InChIKeyNDVSEZPRMJOFLY-UHFFFAOYSA-N
MW535.17 g/mol
LogP4.88
Rot. Bonds3

About CID 11720775

CID 11720775 (PubChem CID 11720775) has the molecular formula C22H23F3FeO2Rh+2 and a molecular weight of 535.17 g/mol.

Molecular Properties

Compound NameCID 11720775
PubChem CID11720775
Molecular FormulaC22H23F3FeO2Rh+2
Molecular Weight535.17 g/mol
Exact Mass535.00
IUPAC Name—
SMILESO=C(CC(=O)C(F)(F)F)[C]1[CH][CH][CH][CH]1.[CH]1[CH]CC[CH][CH]CC1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Rh]
InChIInChI=1S/C9H6F3O2.C8H12.C5H5.Fe.Rh/c10-9(11,12)8(14)5-7(13)6-3-1-2-4-6;1-2-4-6-8-7-5-3-1;1-2-4-5-3-1;;/h1-4H,5H2;1-2,7-8H,3-6H2;1-5H;;/q;;;+2;
InChIKeyNDVSEZPRMJOFLY-UHFFFAOYSA-N
XLogP4.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.17
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11720775?
The IUPAC name of CID 11720775 (CID 11720775) is not available.
What is the SMILES notation for CID 11720775?
The canonical SMILES for CID 11720775 is O=C(CC(=O)C(F)(F)F)[C]1[CH][CH][CH][CH]1.[CH]1[CH]CC[CH][CH]CC1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Rh].
What is the InChIKey of CID 11720775?
The InChIKey is NDVSEZPRMJOFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3O2.C8H12.C5H5.Fe.Rh/c10-9(11,12)8(14)5-7(13)6-3-1-2-4-6;1-2-4-6-8-7-5-3-1;1-2-4-5-3-1;;/h1-4H,5H2;1-2,7-8H,3-6H2;1-5H;;/q;;;+2;.
What are the key properties of CID 11720775?
CID 11720775 has a molecular weight of 535.17 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11720775 is sourced from PubChem (CID 11720775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).