[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate

C151H176O28S4+4 — CID 157423261

IUPAC[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
SMILESCCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCC1(OC(=O)COc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)CCCC1.COC(=O)COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C33H35O3S.C29H33O3S.C26H29O3S.C23H23O3S.4C10H14O4/c1-20-12-26(37-29-10-6-4-8-27(29)28-9-5-7-11-30(28)37)13-21(2)32(20)35-19-31(34)36-33(3)24-15-22-14-23(17-24)18-25(33)16-22;1-4-29(17-11-12-18-29)32-27(30)21-31-28-22(2)19-26(20-23(28)3)33(24-13-7-5-8-14-24)25-15-9-6-10-16-25;1-19-16-23(17-20(2)25(19)28-18-24(27)29-26(3,4)5)30(21-12-8-6-9-13-21)22-14-10-7-11-15-22;1-17-14-21(15-18(2)23(17)26-16-22(24)25-3)27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;4*1-2-7(11)14-9-6-3-5-4-12-10(9)8(5)13-6/h4-13,22-25H,14-19H2,1-3H3;5-10,13-16,19-20H,4,11-12,17-18,21H2,1-3H3;6-17H,18H2,1-5H3;4-15H,16H2,1-3H3;4*5-6,8-10H,2-4H2,1H3/q4*+1;;;;
InChIKeyBPQUFGZRNNFWQZ-UHFFFAOYSA-N
MW2567.31 g/mol
LogP28.58
Rot. Bonds33

About [3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate

[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate (PubChem CID 157423261) has the molecular formula C151H176O28S4+4 and a molecular weight of 2567.31 g/mol. Its IUPAC name is [3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
PubChem CID157423261
Molecular FormulaC151H176O28S4+4
Molecular Weight2567.31 g/mol
Exact Mass2565.12
IUPAC Name[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
SMILESCCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCC1(OC(=O)COc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)CCCC1.COC(=O)COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C33H35O3S.C29H33O3S.C26H29O3S.C23H23O3S.4C10H14O4/c1-20-12-26(37-29-10-6-4-8-27(29)28-9-5-7-11-30(28)37)13-21(2)32(20)35-19-31(34)36-33(3)24-15-22-14-23(17-24)18-25(33)16-22;1-4-29(17-11-12-18-29)32-27(30)21-31-28-22(2)19-26(20-23(28)3)33(24-13-7-5-8-14-24)25-15-9-6-10-16-25;1-19-16-23(17-20(2)25(19)28-18-24(27)29-26(3,4)5)30(21-12-8-6-9-13-21)22-14-10-7-11-15-22;1-17-14-21(15-18(2)23(17)26-16-22(24)25-3)27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;4*1-2-7(11)14-9-6-3-5-4-12-10(9)8(5)13-6/h4-13,22-25H,14-19H2,1-3H3;5-10,13-16,19-20H,4,11-12,17-18,21H2,1-3H3;6-17H,18H2,1-5H3;4-15H,16H2,1-3H3;4*5-6,8-10H,2-4H2,1H3/q4*+1;;;;
InChIKeyBPQUFGZRNNFWQZ-UHFFFAOYSA-N
XLogP28.58
TPSA321.16 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds33
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002567.31
LogP ≤ 528.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate?
The IUPAC name of [3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate (CID 157423261) is [3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate.
What is the SMILES notation for [3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate?
The canonical SMILES for [3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate is CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCC1(OC(=O)COc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)CCCC1.COC(=O)COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC(C)(C)C.
What is the InChIKey of [3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate?
The InChIKey is BPQUFGZRNNFWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35O3S.C29H33O3S.C26H29O3S.C23H23O3S.4C10H14O4/c1-20-12-26(37-29-10-6-4-8-27(29)28-9-5-7-11-30(28)37)13-21(2)32(20)35-19-31(34)36-33(3)24-15-22-14-23(17-24)18-25(33)16-22;1-4-29(17-11-12-18-29)32-27(30)21-31-28-22(2)19-26(20-23(28)3)33(24-13-7-5-8-14-24)25-15-9-6-10-16-25;1-19-16-23(17-20(2)25(19)28-18-24(27)29-26(3,4)5)30(21-12-8-6-9-13-21)22-14-10-7-11-15-22;1-17-14-21(15-18(2)23(17)26-16-22(24)25-3)27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;4*1-2-7(11)14-9-6-3-5-4-12-10(9)8(5)13-6/h4-13,22-25H,14-19H2,1-3H3;5-10,13-16,19-20H,4,11-12,17-18,21H2,1-3H3;6-17H,18H2,1-5H3;4-15H,16H2,1-3H3;4*5-6,8-10H,2-4H2,1H3/q4*+1;;;;.
What are the key properties of [3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate?
[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate has a molecular weight of 2567.31 g/mol, XLogP of 28.58, 33 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 157423261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).