10-(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)phenoxazine

C28H12FN5OS2 — CID 145413956

About 10-(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)phenoxazine

10-(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)phenoxazine (PubChem CID 145413956) has the molecular formula C28H12FN5OS2 and a molecular weight of 517.57 g/mol. Its IUPAC name is 10-(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)phenoxazine.

Molecular Properties

• Compound Name: 10-(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)phenoxazine
• PubChem CID: 145413956
• Molecular Formula: C28H12FN5OS2
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.05
• IUPAC Name: 10-(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)phenoxazine
• SMILES: Fc1ccc2c3c(ccc(N4c5ccccc5Oc5ccccc54)c13)-c1nc(N=C=S)c(N=C=S)nc1-2
• InChI: InChI=1S/C28H12FN5OS2/c29-17-11-9-15-23-16(26-25(15)32-27(30-13-36)28(33-26)31-14-37)10-12-20(24(17)23)34-18-5-1-3-7-21(18)35-22-8-4-2-6-19(22)34/h1-12H
• InChIKey: MUXSIEWPHSHMMW-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 62.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	8.46
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-(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)phenoxazine?

The IUPAC name of 10-(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)phenoxazine (CID 145413956) is 10-(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)phenoxazine.

What is the SMILES notation for 10-(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)phenoxazine?

The canonical SMILES for 10-(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)phenoxazine is Fc1ccc2c3c(ccc(N4c5ccccc5Oc5ccccc54)c13)-c1nc(N=C=S)c(N=C=S)nc1-2.

What is the InChIKey of 10-(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)phenoxazine?

The InChIKey is MUXSIEWPHSHMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12FN5OS2/c29-17-11-9-15-23-16(26-25(15)32-27(30-13-36)28(33-26)31-14-37)10-12-20(24(17)23)34-18-5-1-3-7-21(18)35-22-8-4-2-6-19(22)34/h1-12H.

What are the key properties of 10-(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)phenoxazine?

10-(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)phenoxazine has a molecular weight of 517.57 g/mol, XLogP of 8.46, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(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)phenoxazine is sourced from PubChem (CID 145413956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).