10-[4-(6-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine

C36H20FN5OS2 — CID 145413580

About 10-[4-(6-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine

10-[4-(6-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine (PubChem CID 145413580) has the molecular formula C36H20FN5OS2 and a molecular weight of 621.72 g/mol. Its IUPAC name is 10-[4-(6-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine.

Molecular Properties

• Compound Name: 10-[4-(6-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine
• PubChem CID: 145413580
• Molecular Formula: C36H20FN5OS2
• Molecular Weight: 621.72 g/mol
• Exact Mass: 621.11
• IUPAC Name: 10-[4-(6-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine
• SMILES: Cc1cc(N2c3ccccc3Oc3ccccc32)c(C)cc1-c1ccc2c3c(ccc(F)c13)-c1nc(N=C=S)c(N=C=S)nc1-2
• InChI: InChI=1S/C36H20FN5OS2/c1-19-16-28(42-26-7-3-5-9-29(26)43-30-10-6-4-8-27(30)42)20(2)15-24(19)21-11-12-22-31-23(13-14-25(37)32(21)31)34-33(22)40-35(38-17-44)36(41-34)39-18-45/h3-16H,1-2H3
• InChIKey: WDIYJEDXVYGUCJ-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 62.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.72
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[4-(6-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine?

The IUPAC name of 10-[4-(6-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine (CID 145413580) is 10-[4-(6-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine.

What is the SMILES notation for 10-[4-(6-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine?

The canonical SMILES for 10-[4-(6-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine is Cc1cc(N2c3ccccc3Oc3ccccc32)c(C)cc1-c1ccc2c3c(ccc(F)c13)-c1nc(N=C=S)c(N=C=S)nc1-2.

What is the InChIKey of 10-[4-(6-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine?

The InChIKey is WDIYJEDXVYGUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20FN5OS2/c1-19-16-28(42-26-7-3-5-9-29(26)43-30-10-6-4-8-27(30)42)20(2)15-24(19)21-11-12-22-31-23(13-14-25(37)32(21)31)34-33(22)40-35(38-17-44)36(41-34)39-18-45/h3-16H,1-2H3.

What are the key properties of 10-[4-(6-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine?

10-[4-(6-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine has a molecular weight of 621.72 g/mol, XLogP of 10.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(6-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine is sourced from PubChem (CID 145413580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).