6-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-3-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile

C36H20FN5O — CID 145413680

About 6-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-3-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile

6-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-3-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile (PubChem CID 145413680) has the molecular formula C36H20FN5O and a molecular weight of 557.59 g/mol. Its IUPAC name is 6-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-3-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile.

Molecular Properties

• Compound Name: 6-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-3-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile
• PubChem CID: 145413680
• Molecular Formula: C36H20FN5O
• Molecular Weight: 557.59 g/mol
• Exact Mass: 557.17
• IUPAC Name: 6-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-3-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile
• SMILES: Cc1cc(N2c3ccccc3Oc3ccccc32)c(C)cc1-c1ccc2c3c(cc(F)cc13)-c1nc(C#N)c(C#N)nc1-2
• InChI: InChI=1S/C36H20FN5O/c1-19-14-31(42-29-7-3-5-9-32(29)43-33-10-6-4-8-30(33)42)20(2)13-24(19)22-11-12-23-34-25(22)15-21(37)16-26(34)36-35(23)40-27(17-38)28(18-39)41-36/h3-16H,1-2H3
• InChIKey: WOVATTTVFOLAJE-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 85.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.59
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-3-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile?

The IUPAC name of 6-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-3-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile (CID 145413680) is 6-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-3-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile.

What is the SMILES notation for 6-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-3-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile?

The canonical SMILES for 6-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-3-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile is Cc1cc(N2c3ccccc3Oc3ccccc32)c(C)cc1-c1ccc2c3c(cc(F)cc13)-c1nc(C#N)c(C#N)nc1-2.

What is the InChIKey of 6-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-3-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile?

The InChIKey is WOVATTTVFOLAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20FN5O/c1-19-14-31(42-29-7-3-5-9-32(29)43-33-10-6-4-8-30(33)42)20(2)13-24(19)22-11-12-23-34-25(22)15-21(37)16-26(34)36-35(23)40-27(17-38)28(18-39)41-36/h3-16H,1-2H3.

What are the key properties of 6-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-3-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile?

6-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-3-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile has a molecular weight of 557.59 g/mol, XLogP of 9.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-3-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile is sourced from PubChem (CID 145413680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).