[3,5-dimethyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium

C123H128O12S4+4 — CID 167616882

IUPAC[3,5-dimethyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)C2CC3CC4CC1C342.CCC1(OC(=O)COc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)CCCCC1.Cc1cc(OCC(=O)OC2(C)C3CC4CC5CC2C453)ccc1[S+](c1ccccc1)c1ccccc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)C2CC3CC4CC1C342
InChIInChI=1S/C32H33O3S.C31H31O3S.C30H29O3S.C30H35O3S/c1-20-14-26(36(24-10-6-4-7-11-24)25-12-8-5-9-13-25)15-21(2)30(20)34-19-29(33)35-31(3)27-17-22-16-23-18-28(31)32(22,23)27;1-20-15-23(13-14-26(20)35(24-9-5-3-6-10-24)25-11-7-4-8-12-25)33-19-29(32)34-30(2)27-17-21-16-22-18-28(30)31(21,22)27;1-29(26-17-20-16-21-18-27(29)30(20,21)26)33-28(31)19-32-22-12-14-25(15-13-22)34(23-8-4-2-5-9-23)24-10-6-3-7-11-24;1-4-30(18-12-7-13-19-30)33-28(31)22-32-29-23(2)20-27(21-24(29)3)34(25-14-8-5-9-15-25)26-16-10-6-11-17-26/h4-15,22-23,27-28H,16-19H2,1-3H3;3-15,21-22,27-28H,16-19H2,1-2H3;2-15,20-21,26-27H,16-19H2,1H3;5-6,8-11,14-17,20-21H,4,7,12-13,18-19,22H2,1-3H3/q4*+1
InChIKeyLWIIZGLIIBFKMY-UHFFFAOYSA-N
MW1926.63 g/mol
LogP26.77
Rot. Bonds29

About [3,5-dimethyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium

[3,5-dimethyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 167616882) has the molecular formula C123H128O12S4+4 and a molecular weight of 1926.63 g/mol. Its IUPAC name is [3,5-dimethyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3,5-dimethyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
PubChem CID167616882
Molecular FormulaC123H128O12S4+4
Molecular Weight1926.63 g/mol
Exact Mass1924.83
IUPAC Name[3,5-dimethyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)C2CC3CC4CC1C342.CCC1(OC(=O)COc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)CCCCC1.Cc1cc(OCC(=O)OC2(C)C3CC4CC5CC2C453)ccc1[S+](c1ccccc1)c1ccccc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)C2CC3CC4CC1C342
InChIInChI=1S/C32H33O3S.C31H31O3S.C30H29O3S.C30H35O3S/c1-20-14-26(36(24-10-6-4-7-11-24)25-12-8-5-9-13-25)15-21(2)30(20)34-19-29(33)35-31(3)27-17-22-16-23-18-28(31)32(22,23)27;1-20-15-23(13-14-26(20)35(24-9-5-3-6-10-24)25-11-7-4-8-12-25)33-19-29(32)34-30(2)27-17-21-16-22-18-28(30)31(21,22)27;1-29(26-17-20-16-21-18-27(29)30(20,21)26)33-28(31)19-32-22-12-14-25(15-13-22)34(23-8-4-2-5-9-23)24-10-6-3-7-11-24;1-4-30(18-12-7-13-19-30)33-28(31)22-32-29-23(2)20-27(21-24(29)3)34(25-14-8-5-9-15-25)26-16-10-6-11-17-26/h4-15,22-23,27-28H,16-19H2,1-3H3;3-15,21-22,27-28H,16-19H2,1-2H3;2-15,20-21,26-27H,16-19H2,1H3;5-6,8-11,14-17,20-21H,4,7,12-13,18-19,22H2,1-3H3/q4*+1
InChIKeyLWIIZGLIIBFKMY-UHFFFAOYSA-N
XLogP26.77
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001926.63
LogP ≤ 526.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium with MolForge

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Related Compounds

[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 162087696
[4-[2-(2-adamantyloxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 158176776
[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium
CID 160665868
cyclohexa-2,4-dien-1-yl-[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-phenylsulfanium;[3,5-dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-[(1E,3Z)-penta-1,3-dienyl]-phenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 162229909
[3,5-dimethyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium;[4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 159049622
[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]-bis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3-iodo-5-methylphenyl]methoxy]phenyl]sulfanium
CID 170239963
(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 86712459
[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169051521
[4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602382
[3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 176780257
sodium;bis([4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
CID 159137863
[3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017224

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [3,5-dimethyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 167616882) is [3,5-dimethyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [3,5-dimethyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [3,5-dimethyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is CC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)C2CC3CC4CC1C342.CCC1(OC(=O)COc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)CCCCC1.Cc1cc(OCC(=O)OC2(C)C3CC4CC5CC2C453)ccc1[S+](c1ccccc1)c1ccccc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)C2CC3CC4CC1C342.
What is the InChIKey of [3,5-dimethyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The InChIKey is LWIIZGLIIBFKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33O3S.C31H31O3S.C30H29O3S.C30H35O3S/c1-20-14-26(36(24-10-6-4-7-11-24)25-12-8-5-9-13-25)15-21(2)30(20)34-19-29(33)35-31(3)27-17-22-16-23-18-28(31)32(22,23)27;1-20-15-23(13-14-26(20)35(24-9-5-3-6-10-24)25-11-7-4-8-12-25)33-19-29(32)34-30(2)27-17-21-16-22-18-28(30)31(21,22)27;1-29(26-17-20-16-21-18-27(29)30(20,21)26)33-28(31)19-32-22-12-14-25(15-13-22)34(23-8-4-2-5-9-23)24-10-6-3-7-11-24;1-4-30(18-12-7-13-19-30)33-28(31)22-32-29-23(2)20-27(21-24(29)3)34(25-14-8-5-9-15-25)26-16-10-6-11-17-26/h4-15,22-23,27-28H,16-19H2,1-3H3;3-15,21-22,27-28H,16-19H2,1-2H3;2-15,20-21,26-27H,16-19H2,1H3;5-6,8-11,14-17,20-21H,4,7,12-13,18-19,22H2,1-3H3/q4*+1.
What are the key properties of [3,5-dimethyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
[3,5-dimethyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 1926.63 g/mol, XLogP of 26.77, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 167616882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).