1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one

C96H84F3O3S5+5 — CID 157165917

About 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one

1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one (PubChem CID 157165917) has the molecular formula C96H84F3O3S5+5 and a molecular weight of 1503.05 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
• PubChem CID: 157165917
• Molecular Formula: C96H84F3O3S5+5
• Molecular Weight: 1503.05 g/mol
• Exact Mass: 1501.49
• IUPAC Name: 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
• SMILES: CC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.CCCCCCOc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12.c1ccc(-[s+]2ccc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C26H29OS.C20H12F3OS.C18H13OS.C18H19S.C14H11S/c1-4-5-6-11-16-27-26-19(2)17-21(18-20(26)3)28-24-14-9-7-12-22(24)23-13-8-10-15-25(23)28;21-20(22,23)13-10-11-18-16(12-13)19(24)15-8-4-5-9-17(15)25(18)14-6-2-1-3-7-14;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h7-10,12-15,17-18H,4-6,11,16H2,1-3H3;1-12H;1-13H;4-13H,1-3H3;1-11H/q5*+1
• InChIKey: AMXGRPAEFZYMFW-UHFFFAOYSA-N
• XLogP: 29.76
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1503.05
LogP ≤ 5	29.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one?

The IUPAC name of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one (CID 157165917) is 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one.

What is the SMILES notation for 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one?

The canonical SMILES for 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one is CC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.CCCCCCOc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12.c1ccc(-[s+]2ccc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one?

The InChIKey is AMXGRPAEFZYMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29OS.C20H12F3OS.C18H13OS.C18H19S.C14H11S/c1-4-5-6-11-16-27-26-19(2)17-21(18-20(26)3)28-24-14-9-7-12-22(24)23-13-8-10-15-25(23)28;21-20(22,23)13-10-11-18-16(12-13)19(24)15-8-4-5-9-17(15)25(18)14-6-2-1-3-7-14;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h7-10,12-15,17-18H,4-6,11,16H2,1-3H3;1-12H;1-13H;4-13H,1-3H3;1-11H/q5*+1.

What are the key properties of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one?

1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one has a molecular weight of 1503.05 g/mol, XLogP of 29.76, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one is sourced from PubChem (CID 157165917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).