[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(4-hexoxy-3,5-dimethylphenyl)-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium

C156H186O29S5+4 — CID 159756191

IUPAC[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(4-hexoxy-3,5-dimethylphenyl)-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCCCCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(O2)C1OS3(=O)=O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C32H33O5S.C30H39S.C28H27O7S2.C26H31OS.4C10H14O4/c1-20-13-27(38(25-9-5-3-6-10-25)26-11-7-4-8-12-26)14-21(2)30(20)35-19-29(33)37-31-23-15-22-16-24(18-23)32(34)36-28(31)17-22;1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-17-13-21(36(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)25(17)32-16-24(29)34-26-22-15-23-27(33-22)28(26)35-37(23,30)31;1-4-5-6-13-18-27-26-21(2)19-25(20-22(26)3)28(23-14-9-7-10-15-23)24-16-11-8-12-17-24;4*1-2-7(11)14-9-6-3-5-4-12-10(9)8(5)13-6/h3-14,22-24,28,31H,15-19H2,1-2H3;10-21H,1-9H3;3-14,22-23,26-28H,15-16H2,1-2H3;7-12,14-17,19-20H,4-6,13,18H2,1-3H3;4*5-6,8-10H,2-4H2,1H3/q4*+1;;;;
InChIKeyNEHINRQPVQZKSM-UHFFFAOYSA-N
MW2685.51 g/mol
LogP28.02
Rot. Bonds34

About [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(4-hexoxy-3,5-dimethylphenyl)-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium

[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(4-hexoxy-3,5-dimethylphenyl)-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium (PubChem CID 159756191) has the molecular formula C156H186O29S5+4 and a molecular weight of 2685.51 g/mol. Its IUPAC name is [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(4-hexoxy-3,5-dimethylphenyl)-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium.

Molecular Properties

Compound Name[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(4-hexoxy-3,5-dimethylphenyl)-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
PubChem CID159756191
Molecular FormulaC156H186O29S5+4
Molecular Weight2685.51 g/mol
Exact Mass2683.17
IUPAC Name[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(4-hexoxy-3,5-dimethylphenyl)-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCCCCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(O2)C1OS3(=O)=O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C32H33O5S.C30H39S.C28H27O7S2.C26H31OS.4C10H14O4/c1-20-13-27(38(25-9-5-3-6-10-25)26-11-7-4-8-12-26)14-21(2)30(20)35-19-29(33)37-31-23-15-22-16-24(18-23)32(34)36-28(31)17-22;1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-17-13-21(36(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)25(17)32-16-24(29)34-26-22-15-23-27(33-22)28(26)35-37(23,30)31;1-4-5-6-13-18-27-26-21(2)19-25(20-22(26)3)28(23-14-9-7-10-15-23)24-16-11-8-12-17-24;4*1-2-7(11)14-9-6-3-5-4-12-10(9)8(5)13-6/h3-14,22-24,28,31H,15-19H2,1-2H3;10-21H,1-9H3;3-14,22-23,26-28H,15-16H2,1-2H3;7-12,14-17,19-20H,4-6,13,18H2,1-3H3;4*5-6,8-10H,2-4H2,1H3/q4*+1;;;;
InChIKeyNEHINRQPVQZKSM-UHFFFAOYSA-N
XLogP28.02
TPSA338.23 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds34
Heavy Atoms190
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002685.51
LogP ≤ 528.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(4-hexoxy-3,5-dimethylphenyl)-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(4-hexoxy-3,5-dimethylphenyl)-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium?
The IUPAC name of [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(4-hexoxy-3,5-dimethylphenyl)-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium (CID 159756191) is [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(4-hexoxy-3,5-dimethylphenyl)-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium.
What is the SMILES notation for [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(4-hexoxy-3,5-dimethylphenyl)-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium?
The canonical SMILES for [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(4-hexoxy-3,5-dimethylphenyl)-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium is CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCCCCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(O2)C1OS3(=O)=O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.
What is the InChIKey of [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(4-hexoxy-3,5-dimethylphenyl)-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium?
The InChIKey is NEHINRQPVQZKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33O5S.C30H39S.C28H27O7S2.C26H31OS.4C10H14O4/c1-20-13-27(38(25-9-5-3-6-10-25)26-11-7-4-8-12-26)14-21(2)30(20)35-19-29(33)37-31-23-15-22-16-24(18-23)32(34)36-28(31)17-22;1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-17-13-21(36(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)25(17)32-16-24(29)34-26-22-15-23-27(33-22)28(26)35-37(23,30)31;1-4-5-6-13-18-27-26-21(2)19-25(20-22(26)3)28(23-14-9-7-10-15-23)24-16-11-8-12-17-24;4*1-2-7(11)14-9-6-3-5-4-12-10(9)8(5)13-6/h3-14,22-24,28,31H,15-19H2,1-2H3;10-21H,1-9H3;3-14,22-23,26-28H,15-16H2,1-2H3;7-12,14-17,19-20H,4-6,13,18H2,1-3H3;4*5-6,8-10H,2-4H2,1H3/q4*+1;;;;.
What are the key properties of [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(4-hexoxy-3,5-dimethylphenyl)-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium?
[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(4-hexoxy-3,5-dimethylphenyl)-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium has a molecular weight of 2685.51 g/mol, XLogP of 28.02, 34 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(4-hexoxy-3,5-dimethylphenyl)-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium is sourced from PubChem (CID 159756191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).