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

C150H171O16S5+5 — CID 162229909

IUPACcyclohexa-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
SMILESC/C=C\C=C\[S+](c1ccccc1)c1cc(C)c(OCC(=O)OC2(C)CCCC2)c(C)c1.CCC1(OC(=O)COc2c(C)cc([S+](c3ccccc3)C3C=CC=CC3)cc2C)CCCC1.CCC1(OC(=O)COc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)CCCCC1.Cc1cc(OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)ccc1[S+](c1ccccc1)c1ccccc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C32H33O4S.C32H35O3S.C30H35O3S.C29H35O3S.C27H33O3S/c1-21-13-28(37(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)31(21)35-20-29(33)36-32-17-23-15-24(18-32)30(34)25(16-23)19-32;1-22-15-27(13-14-30(22)36(28-9-5-3-6-10-28)29-11-7-4-8-12-29)34-21-31(33)35-32(2)25-17-23-16-24(19-25)20-26(32)18-23;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;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;1-5-6-12-17-31(23-13-8-7-9-14-23)24-18-21(2)26(22(3)19-24)29-20-25(28)30-27(4)15-10-11-16-27/h3-14,23-25H,15-20H2,1-2H3;3-15,23-26H,16-21H2,1-2H3;5-6,8-11,14-17,20-21H,4,7,12-13,18-19,22H2,1-3H3;5-10,13-15,19-20,25H,4,11-12,16-18,21H2,1-3H3;5-9,12-14,17-19H,10-11,15-16,20H2,1-4H3/q5*+1/b;;;;6-5-,17-12+
InChIKeyZVGYXEUVOCYQRX-PMZUICFRSA-N
MW2390.34 g/mol
LogP34.68
Rot. Bonds38

About 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

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 (PubChem CID 162229909) has the molecular formula C150H171O16S5+5 and a molecular weight of 2390.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclohexa-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
PubChem CID162229909
Molecular FormulaC150H171O16S5+5
Molecular Weight2390.34 g/mol
Exact Mass2388.11
IUPAC Namecyclohexa-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
SMILESC/C=C\C=C\[S+](c1ccccc1)c1cc(C)c(OCC(=O)OC2(C)CCCC2)c(C)c1.CCC1(OC(=O)COc2c(C)cc([S+](c3ccccc3)C3C=CC=CC3)cc2C)CCCC1.CCC1(OC(=O)COc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)CCCCC1.Cc1cc(OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)ccc1[S+](c1ccccc1)c1ccccc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C32H33O4S.C32H35O3S.C30H35O3S.C29H35O3S.C27H33O3S/c1-21-13-28(37(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)31(21)35-20-29(33)36-32-17-23-15-24(18-32)30(34)25(16-23)19-32;1-22-15-27(13-14-30(22)36(28-9-5-3-6-10-28)29-11-7-4-8-12-29)34-21-31(33)35-32(2)25-17-23-16-24(19-25)20-26(32)18-23;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;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;1-5-6-12-17-31(23-13-8-7-9-14-23)24-18-21(2)26(22(3)19-24)29-20-25(28)30-27(4)15-10-11-16-27/h3-14,23-25H,15-20H2,1-2H3;3-15,23-26H,16-21H2,1-2H3;5-6,8-11,14-17,20-21H,4,7,12-13,18-19,22H2,1-3H3;5-10,13-15,19-20,25H,4,11-12,16-18,21H2,1-3H3;5-9,12-14,17-19H,10-11,15-16,20H2,1-4H3/q5*+1/b;;;;6-5-,17-12+
InChIKeyZVGYXEUVOCYQRX-PMZUICFRSA-N
XLogP34.68
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds38
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002390.34
LogP ≤ 534.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C\C=C\[S+](c1ccccc1)c1cc(C)c(OCC(=O)OC2(C)CCCC2)c(C)c1.CCC1(OC(=O)COc2c(C)cc([S+](c3ccccc3)C3C=CC=CC3)cc2C)CCCC1.CCC1(OC(=O)COc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)CCCCC1.Cc1cc(OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)ccc1[S+](c1ccccc1)c1ccccc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of 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?
The InChIKey is ZVGYXEUVOCYQRX-PMZUICFRSA-N. The full InChI is InChI=1S/C32H33O4S.C32H35O3S.C30H35O3S.C29H35O3S.C27H33O3S/c1-21-13-28(37(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)31(21)35-20-29(33)36-32-17-23-15-24(18-32)30(34)25(16-23)19-32;1-22-15-27(13-14-30(22)36(28-9-5-3-6-10-28)29-11-7-4-8-12-29)34-21-31(33)35-32(2)25-17-23-16-24(19-25)20-26(32)18-23;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;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;1-5-6-12-17-31(23-13-8-7-9-14-23)24-18-21(2)26(22(3)19-24)29-20-25(28)30-27(4)15-10-11-16-27/h3-14,23-25H,15-20H2,1-2H3;3-15,23-26H,16-21H2,1-2H3;5-6,8-11,14-17,20-21H,4,7,12-13,18-19,22H2,1-3H3;5-10,13-15,19-20,25H,4,11-12,16-18,21H2,1-3H3;5-9,12-14,17-19H,10-11,15-16,20H2,1-4H3/q5*+1/b;;;;6-5-,17-12+.
What are the key properties of 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?
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 has a molecular weight of 2390.34 g/mol, XLogP of 34.68, 38 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162229909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).