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)-2,5-dimethylphenyl]phenoxazine

C36H20FN5OS2 — CID 145413652

IUPAC10-[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)-2,5-dimethylphenyl]phenoxazine
SMILESCc1cc(N2c3ccccc3Oc3ccccc32)c(C)cc1-c1ccc2c3c(cc(F)cc13)-c1nc(N=C=S)c(N=C=S)nc1-2
InChIInChI=1S/C36H20FN5OS2/c1-19-14-29(42-27-7-3-5-9-30(27)43-31-10-6-4-8-28(31)42)20(2)13-24(19)22-11-12-23-32-25(22)15-21(37)16-26(32)34-33(23)40-35(38-17-44)36(41-34)39-18-45/h3-16H,1-2H3
InChIKeyNPJXYTVYJGAPKV-UHFFFAOYSA-N
MW621.72 g/mol
LogP10.74
Rot. Bonds4

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)-2,5-dimethylphenyl]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)-2,5-dimethylphenyl]phenoxazine (PubChem CID 145413652) has the molecular formula C36H20FN5OS2 and a molecular weight of 621.72 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)-2,5-dimethylphenyl]phenoxazine.

Molecular Properties

Compound Name10-[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)-2,5-dimethylphenyl]phenoxazine
PubChem CID145413652
Molecular FormulaC36H20FN5OS2
Molecular Weight621.72 g/mol
Exact Mass621.11
IUPAC Name10-[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)-2,5-dimethylphenyl]phenoxazine
SMILESCc1cc(N2c3ccccc3Oc3ccccc32)c(C)cc1-c1ccc2c3c(cc(F)cc13)-c1nc(N=C=S)c(N=C=S)nc1-2
InChIInChI=1S/C36H20FN5OS2/c1-19-14-29(42-27-7-3-5-9-30(27)43-31-10-6-4-8-28(31)42)20(2)13-24(19)22-11-12-23-32-25(22)15-21(37)16-26(32)34-33(23)40-35(38-17-44)36(41-34)39-18-45/h3-16H,1-2H3
InChIKeyNPJXYTVYJGAPKV-UHFFFAOYSA-N
XLogP10.74
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.72
LogP ≤ 510.74
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-[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)-2,5-dimethylphenyl]phenoxazine with MolForge

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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)-2,5-dimethylphenyl]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)-2,5-dimethylphenyl]phenoxazine (CID 145413652) 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)-2,5-dimethylphenyl]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)-2,5-dimethylphenyl]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)-2,5-dimethylphenyl]phenoxazine is Cc1cc(N2c3ccccc3Oc3ccccc32)c(C)cc1-c1ccc2c3c(cc(F)cc13)-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)-2,5-dimethylphenyl]phenoxazine?
The InChIKey is NPJXYTVYJGAPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20FN5OS2/c1-19-14-29(42-27-7-3-5-9-30(27)43-31-10-6-4-8-28(31)42)20(2)13-24(19)22-11-12-23-32-25(22)15-21(37)16-26(32)34-33(23)40-35(38-17-44)36(41-34)39-18-45/h3-16H,1-2H3.
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)-2,5-dimethylphenyl]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)-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-(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)-2,5-dimethylphenyl]phenoxazine is sourced from PubChem (CID 145413652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).