[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

C68H75I4O12S+ — CID 170239963

IUPAC[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
SMILESCCC1(OC(=O)COc2c(C)cc(COc3ccc([S+](c4ccc(OCc5cc(C)c(OCC(=O)OC6(CC)CCCC6)c(I)c5)cc4)c4ccc(OCc5cc(I)c(OCC(=O)OC6(CC)CCCC6)c(I)c5)cc4)cc3)cc2I)CCCC1
InChIInChI=1S/C68H75I4O12S/c1-6-66(27-9-10-28-66)82-60(73)42-79-63-45(4)33-47(35-56(63)69)39-76-50-15-21-53(22-16-50)85(54-23-17-51(18-24-54)77-40-48-34-46(5)64(57(70)36-48)80-43-61(74)83-67(7-2)29-11-12-30-67)55-25-19-52(20-26-55)78-41-49-37-58(71)65(59(72)38-49)81-44-62(75)84-68(8-3)31-13-14-32-68/h15-26,33-38H,6-14,27-32,39-44H2,1-5H3/q+1
InChIKeyCNWGLIVGDJPACS-UHFFFAOYSA-N
MW1624.02 g/mol
LogP17.49
Rot. Bonds27

About [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

[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 (PubChem CID 170239963) has the molecular formula C68H75I4O12S+ and a molecular weight of 1624.02 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID170239963
Molecular FormulaC68H75I4O12S+
Molecular Weight1624.02 g/mol
Exact Mass1623.12
IUPAC Name[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
SMILESCCC1(OC(=O)COc2c(C)cc(COc3ccc([S+](c4ccc(OCc5cc(C)c(OCC(=O)OC6(CC)CCCC6)c(I)c5)cc4)c4ccc(OCc5cc(I)c(OCC(=O)OC6(CC)CCCC6)c(I)c5)cc4)cc3)cc2I)CCCC1
InChIInChI=1S/C68H75I4O12S/c1-6-66(27-9-10-28-66)82-60(73)42-79-63-45(4)33-47(35-56(63)69)39-76-50-15-21-53(22-16-50)85(54-23-17-51(18-24-54)77-40-48-34-46(5)64(57(70)36-48)80-43-61(74)83-67(7-2)29-11-12-30-67)55-25-19-52(20-26-55)78-41-49-37-58(71)65(59(72)38-49)81-44-62(75)84-68(8-3)31-13-14-32-68/h15-26,33-38H,6-14,27-32,39-44H2,1-5H3/q+1
InChIKeyCNWGLIVGDJPACS-UHFFFAOYSA-N
XLogP17.49
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001624.02
LogP ≤ 517.49
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

bis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]iodanium
CID 169283568
(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 86712459
(1-ethylcyclohexyl) 2-[4-[4-[2-[4-[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2,5-diiodophenoxy]phenyl]ethyl]phenoxy]-2,5-diiodophenoxy]acetate
CID 170153881
[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
(1-ethylcyclopentyl) 2-[4-[[4-(2,5-dimethylhexan-3-yl)phenyl]methoxy]phenoxy]acetate
CID 123769997
4-butan-2-ylphenol;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate
CID 144690786
[4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602382
tris[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]sulfanium
CID 169076981
2-carboxy-4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]phenolate
CID 155650683
[4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium
CID 166021497
[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
tris[4-[2,5-diiodo-4-[2-oxo-2-(1-propan-2-ylcyclopentyl)oxyethoxy]phenoxy]phenyl]sulfanium
CID 169076998

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC1(OC(=O)COc2c(C)cc(COc3ccc([S+](c4ccc(OCc5cc(C)c(OCC(=O)OC6(CC)CCCC6)c(I)c5)cc4)c4ccc(OCc5cc(I)c(OCC(=O)OC6(CC)CCCC6)c(I)c5)cc4)cc3)cc2I)CCCC1.
What is the InChIKey of [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?
The InChIKey is CNWGLIVGDJPACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H75I4O12S/c1-6-66(27-9-10-28-66)82-60(73)42-79-63-45(4)33-47(35-56(63)69)39-76-50-15-21-53(22-16-50)85(54-23-17-51(18-24-54)77-40-48-34-46(5)64(57(70)36-48)80-43-61(74)83-67(7-2)29-11-12-30-67)55-25-19-52(20-26-55)78-41-49-37-58(71)65(59(72)38-49)81-44-62(75)84-68(8-3)31-13-14-32-68/h15-26,33-38H,6-14,27-32,39-44H2,1-5H3/q+1.
What are the key properties of [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?
[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 has a molecular weight of 1624.02 g/mol, XLogP of 17.49, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 170239963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).