10-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenoxazine

C28H12FN5OS2 — CID 145413576

IUPAC10-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenoxazine
SMILESFc1cc(N2c3ccccc3Oc3ccccc32)c2cccc3c2c1-c1nc(N=C=S)c(N=C=S)nc1-3
InChIInChI=1S/C28H12FN5OS2/c29-17-12-20(34-18-8-1-3-10-21(18)35-22-11-4-2-9-19(22)34)15-6-5-7-16-23(15)24(17)26-25(16)32-27(30-13-36)28(33-26)31-14-37/h1-12H
InChIKeyWEYMNZOJRDIENG-UHFFFAOYSA-N
MW517.57 g/mol
LogP8.46
Rot. Bonds3

About 10-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenoxazine

10-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenoxazine (PubChem CID 145413576) has the molecular formula C28H12FN5OS2 and a molecular weight of 517.57 g/mol. Its IUPAC name is 10-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenoxazine.

Molecular Properties

Compound Name10-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenoxazine
PubChem CID145413576
Molecular FormulaC28H12FN5OS2
Molecular Weight517.57 g/mol
Exact Mass517.05
IUPAC Name10-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenoxazine
SMILESFc1cc(N2c3ccccc3Oc3ccccc32)c2cccc3c2c1-c1nc(N=C=S)c(N=C=S)nc1-3
InChIInChI=1S/C28H12FN5OS2/c29-17-12-20(34-18-8-1-3-10-21(18)35-22-11-4-2-9-19(22)34)15-6-5-7-16-23(15)24(17)26-25(16)32-27(30-13-36)28(33-26)31-14-37/h1-12H
InChIKeyWEYMNZOJRDIENG-UHFFFAOYSA-N
XLogP8.46
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenoxazine?
The IUPAC name of 10-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenoxazine (CID 145413576) is 10-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenoxazine.
What is the SMILES notation for 10-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenoxazine?
The canonical SMILES for 10-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenoxazine is Fc1cc(N2c3ccccc3Oc3ccccc32)c2cccc3c2c1-c1nc(N=C=S)c(N=C=S)nc1-3.
What is the InChIKey of 10-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenoxazine?
The InChIKey is WEYMNZOJRDIENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12FN5OS2/c29-17-12-20(34-18-8-1-3-10-21(18)35-22-11-4-2-9-19(22)34)15-6-5-7-16-23(15)24(17)26-25(16)32-27(30-13-36)28(33-26)31-14-37/h1-12H.
What are the key properties of 10-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenoxazine?
10-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),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-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenoxazine is sourced from PubChem (CID 145413576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).