(3-fluoro-6-phenoxazin-10-yl-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-12-yl) thiocyanate

C28H12FN5OS2 — CID 145413557

IUPAC(3-fluoro-6-phenoxazin-10-yl-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-12-yl) thiocyanate
SMILESN#CSc1nc2c(nc1SC#N)-c1cc(F)cc3c(N4c5ccccc5Oc5ccccc54)ccc-2c13
InChIInChI=1S/C28H12FN5OS2/c29-15-11-17-19(34-20-5-1-3-7-22(20)35-23-8-4-2-6-21(23)34)10-9-16-24(17)18(12-15)26-25(16)32-27(36-13-30)28(33-26)37-14-31/h1-12H
InChIKeyRJLJCCXNUNNHDP-UHFFFAOYSA-N
MW517.57 g/mol
LogP8.14
Rot. Bonds3

About (3-fluoro-6-phenoxazin-10-yl-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-12-yl) thiocyanate

(3-fluoro-6-phenoxazin-10-yl-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-12-yl) thiocyanate (PubChem CID 145413557) has the molecular formula C28H12FN5OS2 and a molecular weight of 517.57 g/mol. Its IUPAC name is (3-fluoro-6-phenoxazin-10-yl-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-12-yl) thiocyanate.

Molecular Properties

Compound Name(3-fluoro-6-phenoxazin-10-yl-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-12-yl) thiocyanate
PubChem CID145413557
Molecular FormulaC28H12FN5OS2
Molecular Weight517.57 g/mol
Exact Mass517.05
IUPAC Name(3-fluoro-6-phenoxazin-10-yl-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-12-yl) thiocyanate
SMILESN#CSc1nc2c(nc1SC#N)-c1cc(F)cc3c(N4c5ccccc5Oc5ccccc54)ccc-2c13
InChIInChI=1S/C28H12FN5OS2/c29-15-11-17-19(34-20-5-1-3-7-22(20)35-23-8-4-2-6-21(23)34)10-9-16-24(17)18(12-15)26-25(16)32-27(36-13-30)28(33-26)37-14-31/h1-12H
InChIKeyRJLJCCXNUNNHDP-UHFFFAOYSA-N
XLogP8.14
TPSA85.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (3-fluoro-6-phenoxazin-10-yl-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-12-yl) thiocyanate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-6-phenoxazin-10-yl-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-12-yl) thiocyanate?
The IUPAC name of (3-fluoro-6-phenoxazin-10-yl-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-12-yl) thiocyanate (CID 145413557) is (3-fluoro-6-phenoxazin-10-yl-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-12-yl) thiocyanate.
What is the SMILES notation for (3-fluoro-6-phenoxazin-10-yl-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-12-yl) thiocyanate?
The canonical SMILES for (3-fluoro-6-phenoxazin-10-yl-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-12-yl) thiocyanate is N#CSc1nc2c(nc1SC#N)-c1cc(F)cc3c(N4c5ccccc5Oc5ccccc54)ccc-2c13.
What is the InChIKey of (3-fluoro-6-phenoxazin-10-yl-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-12-yl) thiocyanate?
The InChIKey is RJLJCCXNUNNHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12FN5OS2/c29-15-11-17-19(34-20-5-1-3-7-22(20)35-23-8-4-2-6-21(23)34)10-9-16-24(17)18(12-15)26-25(16)32-27(36-13-30)28(33-26)37-14-31/h1-12H.
What are the key properties of (3-fluoro-6-phenoxazin-10-yl-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-12-yl) thiocyanate?
(3-fluoro-6-phenoxazin-10-yl-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-12-yl) thiocyanate has a molecular weight of 517.57 g/mol, XLogP of 8.14, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-6-phenoxazin-10-yl-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-12-yl) thiocyanate is sourced from PubChem (CID 145413557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).