tris(2H-oxazine);1H-phenalene

C25H25N3O3 — CID 68866882

IUPACtris(2H-oxazine);1H-phenalene
SMILESC1=CNOC=C1.C1=CNOC=C1.C1=CNOC=C1.C1=Cc2cccc3cccc(c23)C1
InChIInChI=1S/C13H10.3C4H5NO/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12;3*1-2-4-6-5-3-1/h1-8H,9H2;3*1-5H
InChIKeyVGVLSQUOOUBKNO-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.05
Rot. Bonds

About tris(2H-oxazine);1H-phenalene

tris(2H-oxazine);1H-phenalene (PubChem CID 68866882) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is tris(2H-oxazine);1H-phenalene.

Molecular Properties

Compound Nametris(2H-oxazine);1H-phenalene
PubChem CID68866882
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Nametris(2H-oxazine);1H-phenalene
SMILESC1=CNOC=C1.C1=CNOC=C1.C1=CNOC=C1.C1=Cc2cccc3cccc(c23)C1
InChIInChI=1S/C13H10.3C4H5NO/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12;3*1-2-4-6-5-3-1/h1-8H,9H2;3*1-5H
InChIKeyVGVLSQUOOUBKNO-UHFFFAOYSA-N
XLogP5.05
TPSA63.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tris(2H-oxazine);1H-phenalene?
The IUPAC name of tris(2H-oxazine);1H-phenalene (CID 68866882) is tris(2H-oxazine);1H-phenalene.
What is the SMILES notation for tris(2H-oxazine);1H-phenalene?
The canonical SMILES for tris(2H-oxazine);1H-phenalene is C1=CNOC=C1.C1=CNOC=C1.C1=CNOC=C1.C1=Cc2cccc3cccc(c23)C1.
What is the InChIKey of tris(2H-oxazine);1H-phenalene?
The InChIKey is VGVLSQUOOUBKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10.3C4H5NO/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12;3*1-2-4-6-5-3-1/h1-8H,9H2;3*1-5H.
What are the key properties of tris(2H-oxazine);1H-phenalene?
tris(2H-oxazine);1H-phenalene has a molecular weight of 415.49 g/mol, XLogP of 5.05, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2H-oxazine);1H-phenalene is sourced from PubChem (CID 68866882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).