5-fluoro-2-(4-phenoxazin-10-ylphenyl)benzene-1,3-dicarbonitrile

C26H14FN3O — CID 122435748

IUPAC5-fluoro-2-(4-phenoxazin-10-ylphenyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(F)cc(C#N)c1-c1ccc(N2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C26H14FN3O/c27-20-13-18(15-28)26(19(14-20)16-29)17-9-11-21(12-10-17)30-22-5-1-3-7-24(22)31-25-8-4-2-6-23(25)30/h1-14H
InChIKeyLEIVGOXSJHQGMJ-UHFFFAOYSA-N
MW403.42 g/mol
LogP6.81
Rot. Bonds2

About 5-fluoro-2-(4-phenoxazin-10-ylphenyl)benzene-1,3-dicarbonitrile

5-fluoro-2-(4-phenoxazin-10-ylphenyl)benzene-1,3-dicarbonitrile (PubChem CID 122435748) has the molecular formula C26H14FN3O and a molecular weight of 403.42 g/mol. Its IUPAC name is 5-fluoro-2-(4-phenoxazin-10-ylphenyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-fluoro-2-(4-phenoxazin-10-ylphenyl)benzene-1,3-dicarbonitrile
PubChem CID122435748
Molecular FormulaC26H14FN3O
Molecular Weight403.42 g/mol
Exact Mass403.11
IUPAC Name5-fluoro-2-(4-phenoxazin-10-ylphenyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(F)cc(C#N)c1-c1ccc(N2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C26H14FN3O/c27-20-13-18(15-28)26(19(14-20)16-29)17-9-11-21(12-10-17)30-22-5-1-3-7-24(22)31-25-8-4-2-6-23(25)30/h1-14H
InChIKeyLEIVGOXSJHQGMJ-UHFFFAOYSA-N
XLogP6.81
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.42
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-phenoxazin-10-ylphenyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-fluoro-2-(4-phenoxazin-10-ylphenyl)benzene-1,3-dicarbonitrile (CID 122435748) is 5-fluoro-2-(4-phenoxazin-10-ylphenyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-fluoro-2-(4-phenoxazin-10-ylphenyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-fluoro-2-(4-phenoxazin-10-ylphenyl)benzene-1,3-dicarbonitrile is N#Cc1cc(F)cc(C#N)c1-c1ccc(N2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 5-fluoro-2-(4-phenoxazin-10-ylphenyl)benzene-1,3-dicarbonitrile?
The InChIKey is LEIVGOXSJHQGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14FN3O/c27-20-13-18(15-28)26(19(14-20)16-29)17-9-11-21(12-10-17)30-22-5-1-3-7-24(22)31-25-8-4-2-6-23(25)30/h1-14H.
What are the key properties of 5-fluoro-2-(4-phenoxazin-10-ylphenyl)benzene-1,3-dicarbonitrile?
5-fluoro-2-(4-phenoxazin-10-ylphenyl)benzene-1,3-dicarbonitrile has a molecular weight of 403.42 g/mol, XLogP of 6.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-phenoxazin-10-ylphenyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 122435748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).