10-[4-(7-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)phenyl]phenoxazine

C34H16FN5OS2 — CID 145413851

About 10-[4-(7-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)phenyl]phenoxazine

10-[4-(7-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)phenyl]phenoxazine (PubChem CID 145413851) has the molecular formula C34H16FN5OS2 and a molecular weight of 593.67 g/mol. Its IUPAC name is 10-[4-(7-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)phenyl]phenoxazine.

Molecular Properties

• Compound Name: 10-[4-(7-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)phenyl]phenoxazine
• PubChem CID: 145413851
• Molecular Formula: C34H16FN5OS2
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.08
• IUPAC Name: 10-[4-(7-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)phenyl]phenoxazine
• SMILES: Fc1cc2c3c(ccc(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)c3c1)-c1nc(N=C=S)c(N=C=S)nc1-2
• InChI: InChI=1S/C34H16FN5OS2/c35-20-15-24-22(13-14-23-30(24)25(16-20)32-31(23)38-33(36-17-42)34(39-32)37-18-43)19-9-11-21(12-10-19)40-26-5-1-3-7-28(26)41-29-8-4-2-6-27(29)40/h1-16H
• InChIKey: BAGPVSBDODATSV-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 62.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	10.13
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-(7-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)phenyl]phenoxazine?

The IUPAC name of 10-[4-(7-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)phenyl]phenoxazine (CID 145413851) is 10-[4-(7-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)phenyl]phenoxazine.

What is the SMILES notation for 10-[4-(7-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)phenyl]phenoxazine?

The canonical SMILES for 10-[4-(7-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)phenyl]phenoxazine is Fc1cc2c3c(ccc(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)c3c1)-c1nc(N=C=S)c(N=C=S)nc1-2.

What is the InChIKey of 10-[4-(7-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)phenyl]phenoxazine?

The InChIKey is BAGPVSBDODATSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H16FN5OS2/c35-20-15-24-22(13-14-23-30(24)25(16-20)32-31(23)38-33(36-17-42)34(39-32)37-18-43)19-9-11-21(12-10-19)40-26-5-1-3-7-28(26)41-29-8-4-2-6-27(29)40/h1-16H.

What are the key properties of 10-[4-(7-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)phenyl]phenoxazine?

10-[4-(7-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)phenyl]phenoxazine has a molecular weight of 593.67 g/mol, XLogP of 10.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(7-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)phenyl]phenoxazine is sourced from PubChem (CID 145413851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).