1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenylthian-1-ium;pentabromide

C86H96Br5F3O8S6 — CID 161132969

IUPAC1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenylthian-1-ium;pentabromide
SMILESCC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.CC1(OC(=O)C[S+]2CCCC2)C2CC3CC(C2)CC1C3.FC(F)(F)[S+](c1ccccc1)c1ccccc1.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC1C2CC3C1OS(=O)(=O)C3C2.[Br-].[Br-].[Br-].[Br-].[Br-].c1ccc([S+]2CCCCC2)cc1
InChIInChI=1S/C27H25O6S2.C18H19S.C17H27O2S.C13H10F3S.C11H15S.5BrH/c28-25(32-26-18-15-23-24(16-18)35(29,30)33-27(23)26)17-31-19-11-13-22(14-12-19)34(20-7-3-1-4-8-20)21-9-5-2-6-10-21;1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19;1-17(19-16(18)11-20-4-2-3-5-20)14-7-12-6-13(9-14)10-15(17)8-12;14-13(15,16)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;;;;;/h1-14,18,23-24,26-27H,15-17H2;4-13H,1-3H3;12-15H,2-11H2,1H3;1-10H;1,3-4,7-8H,2,5-6,9-10H2;5*1H/q5*+1;;;;;/p-5
InChIKeyQDEWYMXVLFPKOA-UHFFFAOYSA-I
MW1906.62 g/mol
LogP5.35
Rot. Bonds14

About 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenylthian-1-ium;pentabromide

1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenylthian-1-ium;pentabromide (PubChem CID 161132969) has the molecular formula C86H96Br5F3O8S6 and a molecular weight of 1906.62 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenylthian-1-ium;pentabromide.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenylthian-1-ium;pentabromide
PubChem CID161132969
Molecular FormulaC86H96Br5F3O8S6
Molecular Weight1906.62 g/mol
Exact Mass1900.13
IUPAC Name1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenylthian-1-ium;pentabromide
SMILESCC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.CC1(OC(=O)C[S+]2CCCC2)C2CC3CC(C2)CC1C3.FC(F)(F)[S+](c1ccccc1)c1ccccc1.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC1C2CC3C1OS(=O)(=O)C3C2.[Br-].[Br-].[Br-].[Br-].[Br-].c1ccc([S+]2CCCCC2)cc1
InChIInChI=1S/C27H25O6S2.C18H19S.C17H27O2S.C13H10F3S.C11H15S.5BrH/c28-25(32-26-18-15-23-24(16-18)35(29,30)33-27(23)26)17-31-19-11-13-22(14-12-19)34(20-7-3-1-4-8-20)21-9-5-2-6-10-21;1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19;1-17(19-16(18)11-20-4-2-3-5-20)14-7-12-6-13(9-14)10-15(17)8-12;14-13(15,16)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;;;;;/h1-14,18,23-24,26-27H,15-17H2;4-13H,1-3H3;12-15H,2-11H2,1H3;1-10H;1,3-4,7-8H,2,5-6,9-10H2;5*1H/q5*+1;;;;;/p-5
InChIKeyQDEWYMXVLFPKOA-UHFFFAOYSA-I
XLogP5.35
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001906.62
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenylthian-1-ium;pentabromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenylthian-1-ium;pentabromide?
The IUPAC name of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenylthian-1-ium;pentabromide (CID 161132969) is 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenylthian-1-ium;pentabromide.
What is the SMILES notation for 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenylthian-1-ium;pentabromide?
The canonical SMILES for 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenylthian-1-ium;pentabromide is CC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.CC1(OC(=O)C[S+]2CCCC2)C2CC3CC(C2)CC1C3.FC(F)(F)[S+](c1ccccc1)c1ccccc1.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC1C2CC3C1OS(=O)(=O)C3C2.[Br-].[Br-].[Br-].[Br-].[Br-].c1ccc([S+]2CCCCC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenylthian-1-ium;pentabromide?
The InChIKey is QDEWYMXVLFPKOA-UHFFFAOYSA-I. The full InChI is InChI=1S/C27H25O6S2.C18H19S.C17H27O2S.C13H10F3S.C11H15S.5BrH/c28-25(32-26-18-15-23-24(16-18)35(29,30)33-27(23)26)17-31-19-11-13-22(14-12-19)34(20-7-3-1-4-8-20)21-9-5-2-6-10-21;1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19;1-17(19-16(18)11-20-4-2-3-5-20)14-7-12-6-13(9-14)10-15(17)8-12;14-13(15,16)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;;;;;/h1-14,18,23-24,26-27H,15-17H2;4-13H,1-3H3;12-15H,2-11H2,1H3;1-10H;1,3-4,7-8H,2,5-6,9-10H2;5*1H/q5*+1;;;;;/p-5.
What are the key properties of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenylthian-1-ium;pentabromide?
1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenylthian-1-ium;pentabromide has a molecular weight of 1906.62 g/mol, XLogP of 5.35, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenylthian-1-ium;pentabromide is sourced from PubChem (CID 161132969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).