[2,6-bis(hydroxymethyl)-4-methoxyphenyl]-(4-octoxyphenyl)iodanium;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-2-oxoethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]sulfonylpropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate;bis(1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid;tris(triphenylsulfanium)

C220H211F32INO60S16+ — CID 157492838

About [2,6-bis(hydroxymethyl)-4-methoxyphenyl]-(4-octoxyphenyl)iodanium;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-2-oxoethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]sulfonylpropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate;bis(1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid;tris(triphenylsulfanium)

[2,6-bis(hydroxymethyl)-4-methoxyphenyl]-(4-octoxyphenyl)iodanium;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-2-oxoethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]sulfonylpropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate;bis(1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid;tris(triphenylsulfanium) (PubChem CID 157492838) has the molecular formula C220H211F32INO60S16+ and a molecular weight of 5076.97 g/mol. Its IUPAC name is [2,6-bis(hydroxymethyl)-4-methoxyphenyl]-(4-octoxyphenyl)iodanium;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-2-oxoethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]sulfonylpropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate;bis(1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: [2,6-bis(hydroxymethyl)-4-methoxyphenyl]-(4-octoxyphenyl)iodanium;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-2-oxoethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]sulfonylpropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate;bis(1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid;tris(triphenylsulfanium)
• PubChem CID: 157492838
• Molecular Formula: C220H211F32INO60S16+
• Molecular Weight: 5076.97 g/mol
• Exact Mass: 5072.75
• IUPAC Name: [2,6-bis(hydroxymethyl)-4-methoxyphenyl]-(4-octoxyphenyl)iodanium;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-2-oxoethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]sulfonylpropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate;bis(1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid;tris(triphenylsulfanium)
• SMILES: C=C(C)C(=O)NCCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.C=C(C)C(=O)OCCCCCCCCCCCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.C=C(C)C(=O)OCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1.C=C(C)C(=O)OCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.C=C(C)C(=O)OCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.C=C(C)C(=O)OCc1ccc(COC(=O)C(F)(F)S(=O)(=O)[O-])cc1.CCCCCCCCOc1ccc([I+]c2c(CO)cc(OC)cc2CO)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C26H34F6O10S2.C23H32IO4.2C20H17OS.3C18H15S.3C16H14F6O10S2.C15H15F6NO7S2.C14H14F2O7S/c1-19(2)22(33)40-17-11-9-7-5-3-4-6-8-10-12-18-41-23(34)20-13-15-21(16-14-20)42-44(38,39)26(31,32)24(27,28)25(29,30)43(35,36)37;1-3-4-5-6-7-8-13-28-21-11-9-20(10-12-21)24-23-18(16-25)14-22(27-2)15-19(23)17-26;2*21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-9(2)12(23)30-7-8-31-13(24)10-3-5-11(6-4-10)32-34(28,29)16(21,22)14(17,18)15(19,20)33(25,26)27;1-9(2)12(23)22-8-7-10-3-5-11(6-4-10)29-31(27,28)15(20,21)13(16,17)14(18,19)30(24,25)26;1-9(2)12(17)22-7-10-3-5-11(6-4-10)8-23-13(18)14(15,16)24(19,20)21/h13-16H,1,3-12,17-18H2,2H3,(H,35,36,37);9-12,14-15,25-26H,3-8,13,16-17H2,1-2H3;2*1-12,21H,13-14H2;3*1-15H;3*3-6H,1,7-8H2,2H3,(H,25,26,27);3-6H,1,7-8H2,2H3,(H,22,23)(H,24,25,26);3-6H,1,7-8H2,2H3,(H,19,20,21)/q;6*+1;;;;;/p-5
• InChIKey: BXMGXGUPDUYTOB-UHFFFAOYSA-I
• XLogP: 42.30
• TPSA: 948.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 59
• Rotatable Bonds: 99
• Heavy Atoms: 330
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5076.97
LogP ≤ 5	42.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	59

Frequently Asked Questions

What is the IUPAC name of [2,6-bis(hydroxymethyl)-4-methoxyphenyl]-(4-octoxyphenyl)iodanium;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-2-oxoethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]sulfonylpropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate;bis(1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid;tris(triphenylsulfanium)?

The IUPAC name of [2,6-bis(hydroxymethyl)-4-methoxyphenyl]-(4-octoxyphenyl)iodanium;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-2-oxoethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]sulfonylpropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate;bis(1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid;tris(triphenylsulfanium) (CID 157492838) is [2,6-bis(hydroxymethyl)-4-methoxyphenyl]-(4-octoxyphenyl)iodanium;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-2-oxoethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]sulfonylpropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate;bis(1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid;tris(triphenylsulfanium).

What is the SMILES notation for [2,6-bis(hydroxymethyl)-4-methoxyphenyl]-(4-octoxyphenyl)iodanium;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-2-oxoethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]sulfonylpropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate;bis(1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid;tris(triphenylsulfanium)?

The canonical SMILES for [2,6-bis(hydroxymethyl)-4-methoxyphenyl]-(4-octoxyphenyl)iodanium;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-2-oxoethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]sulfonylpropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate;bis(1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid;tris(triphenylsulfanium) is C=C(C)C(=O)NCCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.C=C(C)C(=O)OCCCCCCCCCCCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.C=C(C)C(=O)OCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1.C=C(C)C(=O)OCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.C=C(C)C(=O)OCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.C=C(C)C(=O)OCc1ccc(COC(=O)C(F)(F)S(=O)(=O)[O-])cc1.CCCCCCCCOc1ccc([I+]c2c(CO)cc(OC)cc2CO)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [2,6-bis(hydroxymethyl)-4-methoxyphenyl]-(4-octoxyphenyl)iodanium;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-2-oxoethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]sulfonylpropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate;bis(1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid;tris(triphenylsulfanium)?

The InChIKey is BXMGXGUPDUYTOB-UHFFFAOYSA-I. The full InChI is InChI=1S/C26H34F6O10S2.C23H32IO4.2C20H17OS.3C18H15S.3C16H14F6O10S2.C15H15F6NO7S2.C14H14F2O7S/c1-19(2)22(33)40-17-11-9-7-5-3-4-6-8-10-12-18-41-23(34)20-13-15-21(16-14-20)42-44(38,39)26(31,32)24(27,28)25(29,30)43(35,36)37;1-3-4-5-6-7-8-13-28-21-11-9-20(10-12-21)24-23-18(16-25)14-22(27-2)15-19(23)17-26;2*21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-9(2)12(23)30-7-8-31-13(24)10-3-5-11(6-4-10)32-34(28,29)16(21,22)14(17,18)15(19,20)33(25,26)27;1-9(2)12(23)22-8-7-10-3-5-11(6-4-10)29-31(27,28)15(20,21)13(16,17)14(18,19)30(24,25)26;1-9(2)12(17)22-7-10-3-5-11(6-4-10)8-23-13(18)14(15,16)24(19,20)21/h13-16H,1,3-12,17-18H2,2H3,(H,35,36,37);9-12,14-15,25-26H,3-8,13,16-17H2,1-2H3;2*1-12,21H,13-14H2;3*1-15H;3*3-6H,1,7-8H2,2H3,(H,25,26,27);3-6H,1,7-8H2,2H3,(H,22,23)(H,24,25,26);3-6H,1,7-8H2,2H3,(H,19,20,21)/q;6*+1;;;;;/p-5.

What are the key properties of [2,6-bis(hydroxymethyl)-4-methoxyphenyl]-(4-octoxyphenyl)iodanium;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-2-oxoethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]sulfonylpropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate;bis(1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid;tris(triphenylsulfanium)?

[2,6-bis(hydroxymethyl)-4-methoxyphenyl]-(4-octoxyphenyl)iodanium;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-2-oxoethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]sulfonylpropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate;bis(1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid;tris(triphenylsulfanium) has a molecular weight of 5076.97 g/mol, XLogP of 42.30, 99 rotatable bonds, 6 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-bis(hydroxymethyl)-4-methoxyphenyl]-(4-octoxyphenyl)iodanium;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-2-oxoethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]sulfonylpropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate;bis(1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid;tris(triphenylsulfanium) is sourced from PubChem (CID 157492838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).