5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide

C121H97F2N2O5S9+7 — CID 158674066

About 5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide

5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide (PubChem CID 158674066) has the molecular formula C121H97F2N2O5S9+7 and a molecular weight of 1985.71 g/mol. Its IUPAC name is 5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide
• PubChem CID: 158674066
• Molecular Formula: C121H97F2N2O5S9+7
• Molecular Weight: 1985.71 g/mol
• Exact Mass: 1983.48
• IUPAC Name: 5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide
• SMILES: Cc1ccc([S+]2c3ccccc3N(C)c3ccccc32)cc1.Cc1ccc([S+]2c3ccccc3Nc3ccccc32)cc1.Fc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.Fc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=S1(=O)c2ccccc2[S+](c2ccccc2)c2ccccc21.O=S1c2ccccc2[S+](c2ccccc2)c2ccccc21.c1ccc([S+]2CCOCC2)cc1
• InChI: InChI=1S/C20H18NS.C19H16NS.C18H12FOS.C18H12FS.C18H13O2S2.C18H13OS2.C10H13OS/c1-15-11-13-16(14-12-15)22-19-9-5-3-7-17(19)21(2)18-8-4-6-10-20(18)22;1-14-10-12-15(13-11-14)21-18-8-4-2-6-16(18)20-17-7-3-5-9-19(17)21;19-13-9-11-14(12-10-13)21-17-7-3-1-5-15(17)20-16-6-2-4-8-18(16)21;19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;19-22(20)17-12-6-4-10-15(17)21(14-8-2-1-3-9-14)16-11-5-7-13-18(16)22;19-21-17-12-6-4-10-15(17)20(14-8-2-1-3-9-14)16-11-5-7-13-18(16)21;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h3-14H,1-2H3;2-13,20H,1H3;1-12H;1-12H;1-13H;1-13H;1-5H,6-9H2/q7*+1
• InChIKey: IEHIMRJVSURULX-UHFFFAOYSA-N
• XLogP: 31.10
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1985.71
LogP ≤ 5	31.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide?

The IUPAC name of 5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide (CID 158674066) is 5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide.

What is the SMILES notation for 5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide?

The canonical SMILES for 5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide is Cc1ccc([S+]2c3ccccc3N(C)c3ccccc32)cc1.Cc1ccc([S+]2c3ccccc3Nc3ccccc32)cc1.Fc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.Fc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=S1(=O)c2ccccc2[S+](c2ccccc2)c2ccccc21.O=S1c2ccccc2[S+](c2ccccc2)c2ccccc21.c1ccc([S+]2CCOCC2)cc1.

What is the InChIKey of 5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide?

The InChIKey is IEHIMRJVSURULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18NS.C19H16NS.C18H12FOS.C18H12FS.C18H13O2S2.C18H13OS2.C10H13OS/c1-15-11-13-16(14-12-15)22-19-9-5-3-7-17(19)21(2)18-8-4-6-10-20(18)22;1-14-10-12-15(13-11-14)21-18-8-4-2-6-16(18)20-17-7-3-5-9-19(17)21;19-13-9-11-14(12-10-13)21-17-7-3-1-5-15(17)20-16-6-2-4-8-18(16)21;19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;19-22(20)17-12-6-4-10-15(17)21(14-8-2-1-3-9-14)16-11-5-7-13-18(16)22;19-21-17-12-6-4-10-15(17)20(14-8-2-1-3-9-14)16-11-5-7-13-18(16)21;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h3-14H,1-2H3;2-13,20H,1H3;1-12H;1-12H;1-13H;1-13H;1-5H,6-9H2/q7*+1.

What are the key properties of 5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide?

5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide has a molecular weight of 1985.71 g/mol, XLogP of 31.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide is sourced from PubChem (CID 158674066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).