bis(4-tert-butylphenyl)iodanium;bis(4-methoxyphenyl)iodanium;(4-tert-butylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]iodanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium

C73H89I3O7S+4 — CID 167667476

IUPACbis(4-tert-butylphenyl)iodanium;bis(4-methoxyphenyl)iodanium;(4-tert-butylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]iodanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium
SMILESCC(C)(C)OC(=O)COc1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COc1ccc([I+]c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H28IO3.C20H26I.C17H21O2S.C14H14IO2/c1-21(2,3)16-7-9-17(10-8-16)23-18-11-13-19(14-12-18)25-15-20(24)26-22(4,5)6;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;1-16-13-7-3-11(4-8-13)15-12-5-9-14(17-2)10-6-12/h7-14H,15H2,1-6H3;7-14H,1-6H3;2-3,6-9H,4-5,10-13H2,1H3;3-10H,1-2H3/q4*+1
InChIKeySVUIHYSSOSRESW-UHFFFAOYSA-N
MW1491.29 g/mol
LogP7.71
Rot. Bonds16

About bis(4-tert-butylphenyl)iodanium;bis(4-methoxyphenyl)iodanium;(4-tert-butylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]iodanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium

bis(4-tert-butylphenyl)iodanium;bis(4-methoxyphenyl)iodanium;(4-tert-butylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]iodanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium (PubChem CID 167667476) has the molecular formula C73H89I3O7S+4 and a molecular weight of 1491.29 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;bis(4-methoxyphenyl)iodanium;(4-tert-butylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]iodanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;bis(4-methoxyphenyl)iodanium;(4-tert-butylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]iodanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium
PubChem CID167667476
Molecular FormulaC73H89I3O7S+4
Molecular Weight1491.29 g/mol
Exact Mass1490.34
IUPAC Namebis(4-tert-butylphenyl)iodanium;bis(4-methoxyphenyl)iodanium;(4-tert-butylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]iodanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium
SMILESCC(C)(C)OC(=O)COc1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COc1ccc([I+]c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H28IO3.C20H26I.C17H21O2S.C14H14IO2/c1-21(2,3)16-7-9-17(10-8-16)23-18-11-13-19(14-12-18)25-15-20(24)26-22(4,5)6;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;1-16-13-7-3-11(4-8-13)15-12-5-9-14(17-2)10-6-12/h7-14H,15H2,1-6H3;7-14H,1-6H3;2-3,6-9H,4-5,10-13H2,1H3;3-10H,1-2H3/q4*+1
InChIKeySVUIHYSSOSRESW-UHFFFAOYSA-N
XLogP7.71
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001491.29
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze bis(4-tert-butylphenyl)iodanium;bis(4-methoxyphenyl)iodanium;(4-tert-butylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]iodanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium with MolForge

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Related Compounds

methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 58520264
2-(4-propan-2-ylphenyl)propan-2-yl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169017537
tert-butyl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 59080183
(3-methyl-1-phenylpenta-1,4-diyn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169051469
tert-butyl 2-[3-methyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 59080181
1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 167552056
tert-butyl 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
CID 59080202
(3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169051403
1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)-1,4-dithian-1-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-dithian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
CID 163578457
2-naphthalen-1-ylpropan-2-yl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 169017903
2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
CID 158296777
[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate
CID 140816173

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;bis(4-methoxyphenyl)iodanium;(4-tert-butylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]iodanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;bis(4-methoxyphenyl)iodanium;(4-tert-butylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]iodanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium (CID 167667476) is bis(4-tert-butylphenyl)iodanium;bis(4-methoxyphenyl)iodanium;(4-tert-butylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]iodanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium.
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;bis(4-methoxyphenyl)iodanium;(4-tert-butylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]iodanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;bis(4-methoxyphenyl)iodanium;(4-tert-butylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]iodanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium is CC(C)(C)OC(=O)COc1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COc1ccc([I+]c2ccc(OC)cc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;bis(4-methoxyphenyl)iodanium;(4-tert-butylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]iodanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium?
The InChIKey is SVUIHYSSOSRESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28IO3.C20H26I.C17H21O2S.C14H14IO2/c1-21(2,3)16-7-9-17(10-8-16)23-18-11-13-19(14-12-18)25-15-20(24)26-22(4,5)6;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;1-16-13-7-3-11(4-8-13)15-12-5-9-14(17-2)10-6-12/h7-14H,15H2,1-6H3;7-14H,1-6H3;2-3,6-9H,4-5,10-13H2,1H3;3-10H,1-2H3/q4*+1.
What are the key properties of bis(4-tert-butylphenyl)iodanium;bis(4-methoxyphenyl)iodanium;(4-tert-butylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]iodanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium?
bis(4-tert-butylphenyl)iodanium;bis(4-methoxyphenyl)iodanium;(4-tert-butylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]iodanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium has a molecular weight of 1491.29 g/mol, XLogP of 7.71, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;bis(4-methoxyphenyl)iodanium;(4-tert-butylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]iodanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium is sourced from PubChem (CID 167667476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).