cyclopenta-1,3-diene;2-cyclopent-3-en-1-yl-6-oxo-3,5-diphenyl-1,3-oxazin-3-ium-4-olate;iron

C26H17FeNO3-6 — CID 42619418

IUPACcyclopenta-1,3-diene;2-cyclopent-3-en-1-yl-6-oxo-3,5-diphenyl-1,3-oxazin-3-ium-4-olate;iron
SMILESO=c1oc([C-]2[CH-][C-]=[C-][CH-]2)[n+](-c2ccccc2)c([O-])c1-c1ccccc1.[Fe].c1cc[cH-]c1
InChIInChI=1S/C21H13NO3.C5H5.Fe/c23-19-18(15-9-3-1-4-10-15)21(24)25-20(16-11-7-8-12-16)22(19)17-13-5-2-6-14-17;1-2-4-5-3-1;/h1-6,9-14,23H;1-5H;/q-4;-1;/p-1
InChIKeyUNWYIZAFJOTDKE-UHFFFAOYSA-M
MW447.27 g/mol
LogP3.57
Rot. Bonds3

About cyclopenta-1,3-diene;2-cyclopent-3-en-1-yl-6-oxo-3,5-diphenyl-1,3-oxazin-3-ium-4-olate;iron

cyclopenta-1,3-diene;2-cyclopent-3-en-1-yl-6-oxo-3,5-diphenyl-1,3-oxazin-3-ium-4-olate;iron (PubChem CID 42619418) has the molecular formula C26H17FeNO3-6 and a molecular weight of 447.27 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2-cyclopent-3-en-1-yl-6-oxo-3,5-diphenyl-1,3-oxazin-3-ium-4-olate;iron.

Molecular Properties

Compound Namecyclopenta-1,3-diene;2-cyclopent-3-en-1-yl-6-oxo-3,5-diphenyl-1,3-oxazin-3-ium-4-olate;iron
PubChem CID42619418
Molecular FormulaC26H17FeNO3-6
Molecular Weight447.27 g/mol
Exact Mass447.06
IUPAC Namecyclopenta-1,3-diene;2-cyclopent-3-en-1-yl-6-oxo-3,5-diphenyl-1,3-oxazin-3-ium-4-olate;iron
SMILESO=c1oc([C-]2[CH-][C-]=[C-][CH-]2)[n+](-c2ccccc2)c([O-])c1-c1ccccc1.[Fe].c1cc[cH-]c1
InChIInChI=1S/C21H13NO3.C5H5.Fe/c23-19-18(15-9-3-1-4-10-15)21(24)25-20(16-11-7-8-12-16)22(19)17-13-5-2-6-14-17;1-2-4-5-3-1;/h1-6,9-14,23H;1-5H;/q-4;-1;/p-1
InChIKeyUNWYIZAFJOTDKE-UHFFFAOYSA-M
XLogP3.57
TPSA57.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.27
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

6-Oxo-2,3,5-triphenyl-1,3-oxazin-3-ium-4-olate
CID 12445228
5-Benzyl-6-oxo-2,3-diphenyl-1,3-oxazin-3-ium-4-olate
CID 2784925
5-benzyl-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate
CID 11269034
6-oxo-3,5-diphenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate
CID 11485432
Cyclopenta-1,3-diene;2-cyclopent-3-en-1-yl-6-oxo-3,5-diphenyl-1,3-oxazin-3-ium-4-olate;iron
CID 11980798
4-hydroxy-3,5-diphenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-6-one
CID 135499854
4-Hydroxy-2,3,5-triphenyl-1,3-oxazin-3-ium-6-one
CID 137292133

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;2-cyclopent-3-en-1-yl-6-oxo-3,5-diphenyl-1,3-oxazin-3-ium-4-olate;iron?
The IUPAC name of cyclopenta-1,3-diene;2-cyclopent-3-en-1-yl-6-oxo-3,5-diphenyl-1,3-oxazin-3-ium-4-olate;iron (CID 42619418) is cyclopenta-1,3-diene;2-cyclopent-3-en-1-yl-6-oxo-3,5-diphenyl-1,3-oxazin-3-ium-4-olate;iron.
What is the SMILES notation for cyclopenta-1,3-diene;2-cyclopent-3-en-1-yl-6-oxo-3,5-diphenyl-1,3-oxazin-3-ium-4-olate;iron?
The canonical SMILES for cyclopenta-1,3-diene;2-cyclopent-3-en-1-yl-6-oxo-3,5-diphenyl-1,3-oxazin-3-ium-4-olate;iron is O=c1oc([C-]2[CH-][C-]=[C-][CH-]2)[n+](-c2ccccc2)c([O-])c1-c1ccccc1.[Fe].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;2-cyclopent-3-en-1-yl-6-oxo-3,5-diphenyl-1,3-oxazin-3-ium-4-olate;iron?
The InChIKey is UNWYIZAFJOTDKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H13NO3.C5H5.Fe/c23-19-18(15-9-3-1-4-10-15)21(24)25-20(16-11-7-8-12-16)22(19)17-13-5-2-6-14-17;1-2-4-5-3-1;/h1-6,9-14,23H;1-5H;/q-4;-1;/p-1.
What are the key properties of cyclopenta-1,3-diene;2-cyclopent-3-en-1-yl-6-oxo-3,5-diphenyl-1,3-oxazin-3-ium-4-olate;iron?
cyclopenta-1,3-diene;2-cyclopent-3-en-1-yl-6-oxo-3,5-diphenyl-1,3-oxazin-3-ium-4-olate;iron has a molecular weight of 447.27 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2-cyclopent-3-en-1-yl-6-oxo-3,5-diphenyl-1,3-oxazin-3-ium-4-olate;iron is sourced from PubChem (CID 42619418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).