diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium;diphenyl-[4-[6-(2,3,6-triiodobenzoyl)oxyhexanoyloxy]phenyl]sulfanium;diphenyl-[4-[5-(2,3,6-triiodobenzoyl)oxypentanoyloxy]phenyl]sulfanium;[4-[2-hydroxy-3-(2,3,6-triiodobenzoyl)oxypropoxy]phenyl]-diphenylsulfanium

C121H98I12O16S4+4 — CID 161490636

IUPACdiphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium;diphenyl-[4-[6-(2,3,6-triiodobenzoyl)oxyhexanoyloxy]phenyl]sulfanium;diphenyl-[4-[5-(2,3,6-triiodobenzoyl)oxypentanoyloxy]phenyl]sulfanium;[4-[2-hydroxy-3-(2,3,6-triiodobenzoyl)oxypropoxy]phenyl]-diphenylsulfanium
SMILESO=C(CCCCCOC(=O)c1c(I)ccc(I)c1I)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CCCCOC(=O)c1c(I)ccc(I)c1I)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC1CCCCC1C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I.O=C(OCC(O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I
InChIInChI=1S/C32H26I3O4S.C31H26I3O4S.C30H24I3O4S.C28H22I3O4S/c33-26-19-20-27(34)30(35)29(26)32(37)39-28-14-8-7-13-25(28)31(36)38-21-15-17-24(18-16-21)40(22-9-3-1-4-10-22)23-11-5-2-6-12-23;32-26-19-20-27(33)30(34)29(26)31(36)37-21-9-3-8-14-28(35)38-22-15-17-25(18-16-22)39(23-10-4-1-5-11-23)24-12-6-2-7-13-24;31-25-18-19-26(32)29(33)28(25)30(35)36-20-8-7-13-27(34)37-21-14-16-24(17-15-21)38(22-9-3-1-4-10-22)23-11-5-2-6-12-23;29-24-15-16-25(30)27(31)26(24)28(33)35-18-19(32)17-34-20-11-13-23(14-12-20)36(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-6,9-12,15-20,25,28H,7-8,13-14H2;1-2,4-7,10-13,15-20H,3,8-9,14,21H2;1-6,9-12,14-19H,7-8,13,20H2;1-16,19,32H,17-18H2/q4*+1
InChIKeyWFOFOXVSCULYFD-UHFFFAOYSA-N
MW3459.21 g/mol
LogP33.56
Rot. Bonds37

About diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium;diphenyl-[4-[6-(2,3,6-triiodobenzoyl)oxyhexanoyloxy]phenyl]sulfanium;diphenyl-[4-[5-(2,3,6-triiodobenzoyl)oxypentanoyloxy]phenyl]sulfanium;[4-[2-hydroxy-3-(2,3,6-triiodobenzoyl)oxypropoxy]phenyl]-diphenylsulfanium

diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium;diphenyl-[4-[6-(2,3,6-triiodobenzoyl)oxyhexanoyloxy]phenyl]sulfanium;diphenyl-[4-[5-(2,3,6-triiodobenzoyl)oxypentanoyloxy]phenyl]sulfanium;[4-[2-hydroxy-3-(2,3,6-triiodobenzoyl)oxypropoxy]phenyl]-diphenylsulfanium (PubChem CID 161490636) has the molecular formula C121H98I12O16S4+4 and a molecular weight of 3459.21 g/mol. Its IUPAC name is diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium;diphenyl-[4-[6-(2,3,6-triiodobenzoyl)oxyhexanoyloxy]phenyl]sulfanium;diphenyl-[4-[5-(2,3,6-triiodobenzoyl)oxypentanoyloxy]phenyl]sulfanium;[4-[2-hydroxy-3-(2,3,6-triiodobenzoyl)oxypropoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Namediphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium;diphenyl-[4-[6-(2,3,6-triiodobenzoyl)oxyhexanoyloxy]phenyl]sulfanium;diphenyl-[4-[5-(2,3,6-triiodobenzoyl)oxypentanoyloxy]phenyl]sulfanium;[4-[2-hydroxy-3-(2,3,6-triiodobenzoyl)oxypropoxy]phenyl]-diphenylsulfanium
PubChem CID161490636
Molecular FormulaC121H98I12O16S4+4
Molecular Weight3459.21 g/mol
Exact Mass3457.43
IUPAC Namediphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium;diphenyl-[4-[6-(2,3,6-triiodobenzoyl)oxyhexanoyloxy]phenyl]sulfanium;diphenyl-[4-[5-(2,3,6-triiodobenzoyl)oxypentanoyloxy]phenyl]sulfanium;[4-[2-hydroxy-3-(2,3,6-triiodobenzoyl)oxypropoxy]phenyl]-diphenylsulfanium
SMILESO=C(CCCCCOC(=O)c1c(I)ccc(I)c1I)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CCCCOC(=O)c1c(I)ccc(I)c1I)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC1CCCCC1C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I.O=C(OCC(O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I
InChIInChI=1S/C32H26I3O4S.C31H26I3O4S.C30H24I3O4S.C28H22I3O4S/c33-26-19-20-27(34)30(35)29(26)32(37)39-28-14-8-7-13-25(28)31(36)38-21-15-17-24(18-16-21)40(22-9-3-1-4-10-22)23-11-5-2-6-12-23;32-26-19-20-27(33)30(34)29(26)31(36)37-21-9-3-8-14-28(35)38-22-15-17-25(18-16-22)39(23-10-4-1-5-11-23)24-12-6-2-7-13-24;31-25-18-19-26(32)29(33)28(25)30(35)36-20-8-7-13-27(34)37-21-14-16-24(17-15-21)38(22-9-3-1-4-10-22)23-11-5-2-6-12-23;29-24-15-16-25(30)27(31)26(24)28(33)35-18-19(32)17-34-20-11-13-23(14-12-20)36(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-6,9-12,15-20,25,28H,7-8,13-14H2;1-2,4-7,10-13,15-20H,3,8-9,14,21H2;1-6,9-12,14-19H,7-8,13,20H2;1-16,19,32H,17-18H2/q4*+1
InChIKeyWFOFOXVSCULYFD-UHFFFAOYSA-N
XLogP33.56
TPSA213.56 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds37
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003459.21
LogP ≤ 533.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium;diphenyl-[4-[6-(2,3,6-triiodobenzoyl)oxyhexanoyloxy]phenyl]sulfanium;diphenyl-[4-[5-(2,3,6-triiodobenzoyl)oxypentanoyloxy]phenyl]sulfanium;[4-[2-hydroxy-3-(2,3,6-triiodobenzoyl)oxypropoxy]phenyl]-diphenylsulfanium with MolForge

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Related Compounds

[3,5-Bis(trifluoromethyl)phenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;(3,5-difluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-[2-(2,2-dimethylpropanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[2-hydroxy-3-(2-iodo-2-methylpropanoyl)oxypropoxy]phenyl]-diphenylsulfanium;[4-[2-(2-iodo-2-methylpropanoyl)oxybenzoyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-iodopropanoyloxy)butanoyloxy]phenyl]-diphenylsulfanium;[4-[2-(2-iodopropanoyloxy)cyclohexanecarbonyl]oxyphenyl]-diphenylsulfanium;[4-[6-(2-iodopropanoyloxy)hexanoyloxy]phenyl]-diphenylsulfanium;[4-[5-(2-iodopropanoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium;[4-[3-(2-iodopropanoyloxy)propanoyloxy]phenyl]-diphenylsulfanium
CID 159205279
Bis[4-(2-iodoacetyl)oxyphenyl]-phenylsulfanium;bis(2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate);bis(2-hydroxy-2-methylpropanoate);bis([4-(4-iodobutanoyloxy)phenyl]-diphenylsulfanium);[3-(3-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 160958964
Diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate;4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl 2,3,6-triiodobenzoate
CID 167657543
Diphenyl-[4-[2-(2,3,4,6-tetraiodophenoxy)ethoxy]phenyl]sulfanium;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,6-triiodobenzoate;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate
CID 167687080
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-octoxyphenyl)sulfanyloxan-3-yl] benzoate
CID 46211607
[4-[2-(1-Methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 147290584
Diphenyl-[4-[3-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium
CID 148449394
Bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium
CID 149374139
Phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium
CID 152942860
[3-[4-[4-(3-Acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropyl] 4-[4-[3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropoxy]carbonylphenoxy]benzoate
CID 153294575
[2-Hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propyl] 4-[4-[2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propoxy]carbonylphenoxy]benzoate
CID 153294576
Diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium
CID 153464108

Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium;diphenyl-[4-[6-(2,3,6-triiodobenzoyl)oxyhexanoyloxy]phenyl]sulfanium;diphenyl-[4-[5-(2,3,6-triiodobenzoyl)oxypentanoyloxy]phenyl]sulfanium;[4-[2-hydroxy-3-(2,3,6-triiodobenzoyl)oxypropoxy]phenyl]-diphenylsulfanium?
The IUPAC name of diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium;diphenyl-[4-[6-(2,3,6-triiodobenzoyl)oxyhexanoyloxy]phenyl]sulfanium;diphenyl-[4-[5-(2,3,6-triiodobenzoyl)oxypentanoyloxy]phenyl]sulfanium;[4-[2-hydroxy-3-(2,3,6-triiodobenzoyl)oxypropoxy]phenyl]-diphenylsulfanium (CID 161490636) is diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium;diphenyl-[4-[6-(2,3,6-triiodobenzoyl)oxyhexanoyloxy]phenyl]sulfanium;diphenyl-[4-[5-(2,3,6-triiodobenzoyl)oxypentanoyloxy]phenyl]sulfanium;[4-[2-hydroxy-3-(2,3,6-triiodobenzoyl)oxypropoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium;diphenyl-[4-[6-(2,3,6-triiodobenzoyl)oxyhexanoyloxy]phenyl]sulfanium;diphenyl-[4-[5-(2,3,6-triiodobenzoyl)oxypentanoyloxy]phenyl]sulfanium;[4-[2-hydroxy-3-(2,3,6-triiodobenzoyl)oxypropoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium;diphenyl-[4-[6-(2,3,6-triiodobenzoyl)oxyhexanoyloxy]phenyl]sulfanium;diphenyl-[4-[5-(2,3,6-triiodobenzoyl)oxypentanoyloxy]phenyl]sulfanium;[4-[2-hydroxy-3-(2,3,6-triiodobenzoyl)oxypropoxy]phenyl]-diphenylsulfanium is O=C(CCCCCOC(=O)c1c(I)ccc(I)c1I)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CCCCOC(=O)c1c(I)ccc(I)c1I)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC1CCCCC1C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I.O=C(OCC(O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I.
What is the InChIKey of diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium;diphenyl-[4-[6-(2,3,6-triiodobenzoyl)oxyhexanoyloxy]phenyl]sulfanium;diphenyl-[4-[5-(2,3,6-triiodobenzoyl)oxypentanoyloxy]phenyl]sulfanium;[4-[2-hydroxy-3-(2,3,6-triiodobenzoyl)oxypropoxy]phenyl]-diphenylsulfanium?
The InChIKey is WFOFOXVSCULYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26I3O4S.C31H26I3O4S.C30H24I3O4S.C28H22I3O4S/c33-26-19-20-27(34)30(35)29(26)32(37)39-28-14-8-7-13-25(28)31(36)38-21-15-17-24(18-16-21)40(22-9-3-1-4-10-22)23-11-5-2-6-12-23;32-26-19-20-27(33)30(34)29(26)31(36)37-21-9-3-8-14-28(35)38-22-15-17-25(18-16-22)39(23-10-4-1-5-11-23)24-12-6-2-7-13-24;31-25-18-19-26(32)29(33)28(25)30(35)36-20-8-7-13-27(34)37-21-14-16-24(17-15-21)38(22-9-3-1-4-10-22)23-11-5-2-6-12-23;29-24-15-16-25(30)27(31)26(24)28(33)35-18-19(32)17-34-20-11-13-23(14-12-20)36(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-6,9-12,15-20,25,28H,7-8,13-14H2;1-2,4-7,10-13,15-20H,3,8-9,14,21H2;1-6,9-12,14-19H,7-8,13,20H2;1-16,19,32H,17-18H2/q4*+1.
What are the key properties of diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium;diphenyl-[4-[6-(2,3,6-triiodobenzoyl)oxyhexanoyloxy]phenyl]sulfanium;diphenyl-[4-[5-(2,3,6-triiodobenzoyl)oxypentanoyloxy]phenyl]sulfanium;[4-[2-hydroxy-3-(2,3,6-triiodobenzoyl)oxypropoxy]phenyl]-diphenylsulfanium?
diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium;diphenyl-[4-[6-(2,3,6-triiodobenzoyl)oxyhexanoyloxy]phenyl]sulfanium;diphenyl-[4-[5-(2,3,6-triiodobenzoyl)oxypentanoyloxy]phenyl]sulfanium;[4-[2-hydroxy-3-(2,3,6-triiodobenzoyl)oxypropoxy]phenyl]-diphenylsulfanium has a molecular weight of 3459.21 g/mol, XLogP of 33.56, 37 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium;diphenyl-[4-[6-(2,3,6-triiodobenzoyl)oxyhexanoyloxy]phenyl]sulfanium;diphenyl-[4-[5-(2,3,6-triiodobenzoyl)oxypentanoyloxy]phenyl]sulfanium;[4-[2-hydroxy-3-(2,3,6-triiodobenzoyl)oxypropoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 161490636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).