4-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile

C36H20FN5O — CID 145413572

About 4-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile

4-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile (PubChem CID 145413572) has the molecular formula C36H20FN5O and a molecular weight of 557.59 g/mol. Its IUPAC name is 4-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile.

Molecular Properties

• Compound Name: 4-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile
• PubChem CID: 145413572
• Molecular Formula: C36H20FN5O
• Molecular Weight: 557.59 g/mol
• Exact Mass: 557.17
• IUPAC Name: 4-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile
• SMILES: Cc1cc(N2c3ccccc3Oc3ccccc32)c(C)cc1-c1cc(F)c2c3c(cccc13)-c1nc(C#N)c(C#N)nc1-2
• InChI: InChI=1S/C36H20FN5O/c1-19-15-30(42-28-10-3-5-12-31(28)43-32-13-6-4-11-29(32)42)20(2)14-23(19)24-16-25(37)34-33-21(24)8-7-9-22(33)35-36(34)41-27(18-39)26(17-38)40-35/h3-16H,1-2H3
• InChIKey: PSHPHKWOBIYJED-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 4-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile?

The IUPAC name of 4-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile (CID 145413572) is 4-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile.

What is the SMILES notation for 4-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile?

The canonical SMILES for 4-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile is Cc1cc(N2c3ccccc3Oc3ccccc32)c(C)cc1-c1cc(F)c2c3c(cccc13)-c1nc(C#N)c(C#N)nc1-2.

What is the InChIKey of 4-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile?

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

What are the key properties of 4-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile?

4-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-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 4-(2,5-dimethyl-4-phenoxazin-10-ylphenyl)-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile is sourced from PubChem (CID 145413572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).