bis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]sulfanylphenyl]iodanium

C50H54IO6S2+ — CID 162490159

IUPACbis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]sulfanylphenyl]iodanium
SMILESCC1(OC(=O)COc2ccc(Sc3ccc([I+]c4ccc(Sc5ccc(OCC(=O)OC6(C)C7CC8CC(C7)CC6C8)cc5)cc4)cc3)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C50H54IO6S2/c1-49(35-21-31-19-32(23-35)24-36(49)22-31)56-47(52)29-54-41-7-15-45(16-8-41)58-43-11-3-39(4-12-43)51-40-5-13-44(14-6-40)59-46-17-9-42(10-18-46)55-30-48(53)57-50(2)37-25-33-20-34(27-37)28-38(50)26-33/h3-18,31-38H,19-30H2,1-2H3/q+1
InChIKeySUOFGVBYDAFHRI-UHFFFAOYSA-N
MW942.01 g/mol
LogP8.39
Rot. Bonds14

About bis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]sulfanylphenyl]iodanium

bis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]sulfanylphenyl]iodanium (PubChem CID 162490159) has the molecular formula C50H54IO6S2+ and a molecular weight of 942.01 g/mol. Its IUPAC name is bis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]sulfanylphenyl]iodanium.

Molecular Properties

Compound Namebis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]sulfanylphenyl]iodanium
PubChem CID162490159
Molecular FormulaC50H54IO6S2+
Molecular Weight942.01 g/mol
Exact Mass941.24
IUPAC Namebis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]sulfanylphenyl]iodanium
SMILESCC1(OC(=O)COc2ccc(Sc3ccc([I+]c4ccc(Sc5ccc(OCC(=O)OC6(C)C7CC8CC(C7)CC6C8)cc5)cc4)cc3)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C50H54IO6S2/c1-49(35-21-31-19-32(23-35)24-36(49)22-31)56-47(52)29-54-41-7-15-45(16-8-41)58-43-11-3-39(4-12-43)51-40-5-13-44(14-6-40)59-46-17-9-42(10-18-46)55-30-48(53)57-50(2)37-25-33-20-34(27-37)28-38(50)26-33/h3-18,31-38H,19-30H2,1-2H3/q+1
InChIKeySUOFGVBYDAFHRI-UHFFFAOYSA-N
XLogP8.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.01
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[4-[(4-hydroxyphenyl)methoxy]phenyl]iodanium;bis[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium;(2-methyl-2-adamantyl) 2-chloroacetate;dichloride
CID 167688186
(2-methyl-2-adamantyl) 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 153282769
(2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate
CID 59227049
(2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
CID 153282788
[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
(2-methyl-2-adamantyl) 2-[4-[4,6,10,12,16,18,22,24-octahydroxy-8-[4-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]phenyl]-14,20-bis[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]phenoxy]acetate
CID 88589477
[3-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl] propanoate
CID 67474163
[4-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylazanium
CID 163755609
[4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride
CID 167625469
(2-methyl-2-adamantyl) 2-[4-[dichloro-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-3-phenylphenyl]-λ4-tellanyl]phenoxy]acetate
CID 154612816
(4-tert-butylphenyl)-[4-[[3,5-diiodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium
CID 169283583
[4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium
CID 166021523

Frequently Asked Questions

What is the IUPAC name of bis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]sulfanylphenyl]iodanium?
The IUPAC name of bis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]sulfanylphenyl]iodanium (CID 162490159) is bis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]sulfanylphenyl]iodanium.
What is the SMILES notation for bis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]sulfanylphenyl]iodanium?
The canonical SMILES for bis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]sulfanylphenyl]iodanium is CC1(OC(=O)COc2ccc(Sc3ccc([I+]c4ccc(Sc5ccc(OCC(=O)OC6(C)C7CC8CC(C7)CC6C8)cc5)cc4)cc3)cc2)C2CC3CC(C2)CC1C3.
What is the InChIKey of bis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]sulfanylphenyl]iodanium?
The InChIKey is SUOFGVBYDAFHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54IO6S2/c1-49(35-21-31-19-32(23-35)24-36(49)22-31)56-47(52)29-54-41-7-15-45(16-8-41)58-43-11-3-39(4-12-43)51-40-5-13-44(14-6-40)59-46-17-9-42(10-18-46)55-30-48(53)57-50(2)37-25-33-20-34(27-37)28-38(50)26-33/h3-18,31-38H,19-30H2,1-2H3/q+1.
What are the key properties of bis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]sulfanylphenyl]iodanium?
bis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]sulfanylphenyl]iodanium has a molecular weight of 942.01 g/mol, XLogP of 8.39, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]sulfanylphenyl]iodanium is sourced from PubChem (CID 162490159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).