diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium;phenyl-bis[4-(2,4,6-triiodophenoxy)phenyl]sulfanium;tris[4-(2,4,6-triiodophenoxy)phenyl]sulfanium

C93H55I18O8S3+3 — CID 158309954

IUPACdiphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium;phenyl-bis[4-(2,4,6-triiodophenoxy)phenyl]sulfanium;tris[4-(2,4,6-triiodophenoxy)phenyl]sulfanium
SMILESIc1cc(I)c(Oc2ccc([S+](c3ccc(Oc4c(I)cc(I)cc4I)cc3)c3ccc(Oc4c(I)cc(I)cc4I)cc3)cc2)c(I)c1.Ic1cc(I)c(Oc2ccc([S+](c3ccccc3)c3ccc(Oc4c(I)cc(I)cc4I)cc3)cc2)c(I)c1.O=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I
InChIInChI=1S/C36H18I9O3S.C30H17I6O2S.C27H20I3O3S/c37-19-13-28(40)34(29(41)14-19)46-22-1-7-25(8-2-22)49(26-9-3-23(4-10-26)47-35-30(42)15-20(38)16-31(35)43)27-11-5-24(6-12-27)48-36-32(44)17-21(39)18-33(36)45;31-18-14-25(33)29(26(34)15-18)37-20-6-10-23(11-7-20)39(22-4-2-1-3-5-22)24-12-8-21(9-13-24)38-30-27(35)16-19(32)17-28(30)36;28-23-15-16-24(29)26(30)25(23)27(31)33-18-17-32-19-11-13-22(14-12-19)34(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-18H;1-17H;1-16H,17-18H2/q3*+1
InChIKeyGNOCASAAQMROLD-UHFFFAOYSA-N
MW3680.93 g/mol
LogP35.43
Rot. Bonds24

About diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium;phenyl-bis[4-(2,4,6-triiodophenoxy)phenyl]sulfanium;tris[4-(2,4,6-triiodophenoxy)phenyl]sulfanium

diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium;phenyl-bis[4-(2,4,6-triiodophenoxy)phenyl]sulfanium;tris[4-(2,4,6-triiodophenoxy)phenyl]sulfanium (PubChem CID 158309954) has the molecular formula C93H55I18O8S3+3 and a molecular weight of 3680.93 g/mol. Its IUPAC name is diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium;phenyl-bis[4-(2,4,6-triiodophenoxy)phenyl]sulfanium;tris[4-(2,4,6-triiodophenoxy)phenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium;phenyl-bis[4-(2,4,6-triiodophenoxy)phenyl]sulfanium;tris[4-(2,4,6-triiodophenoxy)phenyl]sulfanium
PubChem CID158309954
Molecular FormulaC93H55I18O8S3+3
Molecular Weight3680.93 g/mol
Exact Mass3679.58
IUPAC Namediphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium;phenyl-bis[4-(2,4,6-triiodophenoxy)phenyl]sulfanium;tris[4-(2,4,6-triiodophenoxy)phenyl]sulfanium
SMILESIc1cc(I)c(Oc2ccc([S+](c3ccc(Oc4c(I)cc(I)cc4I)cc3)c3ccc(Oc4c(I)cc(I)cc4I)cc3)cc2)c(I)c1.Ic1cc(I)c(Oc2ccc([S+](c3ccccc3)c3ccc(Oc4c(I)cc(I)cc4I)cc3)cc2)c(I)c1.O=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I
InChIInChI=1S/C36H18I9O3S.C30H17I6O2S.C27H20I3O3S/c37-19-13-28(40)34(29(41)14-19)46-22-1-7-25(8-2-22)49(26-9-3-23(4-10-26)47-35-30(42)15-20(38)16-31(35)43)27-11-5-24(6-12-27)48-36-32(44)17-21(39)18-33(36)45;31-18-14-25(33)29(26(34)15-18)37-20-6-10-23(11-7-20)39(22-4-2-1-3-5-22)24-12-8-21(9-13-24)38-30-27(35)16-19(32)17-28(30)36;28-23-15-16-24(29)26(30)25(23)27(31)33-18-17-32-19-11-13-22(14-12-19)34(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-18H;1-17H;1-16H,17-18H2/q3*+1
InChIKeyGNOCASAAQMROLD-UHFFFAOYSA-N
XLogP35.43
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003680.93
LogP ≤ 535.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Analyze diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium;phenyl-bis[4-(2,4,6-triiodophenoxy)phenyl]sulfanium;tris[4-(2,4,6-triiodophenoxy)phenyl]sulfanium with MolForge

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Related Compounds

4-({4-[(4-Methylbenzoyl)oxy]phenyl}sulfanyl)phenyl 4-methylbenzoate
CID 1715680
[Tris(4-cyclohexyloxyphenyl)-lambda4-sulfanyl] 4-(trifluoromethyl)benzoate
CID 140004090
[Tris(4-cyclohexyloxyphenyl)-lambda4-sulfanyl] 4-fluorobenzoate
CID 140004171
[Tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-lambda4-sulfanyl] 4-fluorobenzoate
CID 140004174
[4-(4-Fluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 140821720
Bis(4-fluorophenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 148863559
[4-(3-Fluoro-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium
CID 152844633
[4-(3-Fluoro-2-iodobenzoyl)oxyphenyl]-diphenylsulfanium
CID 153464159
(4-Fluorophenyl)-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464204
[4-[(2-Methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1,1,1,3,3-pentafluoropropan-2-yl benzoate
CID 158176919
[4-[2-(2,2-Dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate
CID 158338026
[4-(2,4-Difluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium;[4-(2,3,4,5,6-pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 159309234

Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium;phenyl-bis[4-(2,4,6-triiodophenoxy)phenyl]sulfanium;tris[4-(2,4,6-triiodophenoxy)phenyl]sulfanium?
The IUPAC name of diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium;phenyl-bis[4-(2,4,6-triiodophenoxy)phenyl]sulfanium;tris[4-(2,4,6-triiodophenoxy)phenyl]sulfanium (CID 158309954) is diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium;phenyl-bis[4-(2,4,6-triiodophenoxy)phenyl]sulfanium;tris[4-(2,4,6-triiodophenoxy)phenyl]sulfanium.
What is the SMILES notation for diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium;phenyl-bis[4-(2,4,6-triiodophenoxy)phenyl]sulfanium;tris[4-(2,4,6-triiodophenoxy)phenyl]sulfanium?
The canonical SMILES for diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium;phenyl-bis[4-(2,4,6-triiodophenoxy)phenyl]sulfanium;tris[4-(2,4,6-triiodophenoxy)phenyl]sulfanium is Ic1cc(I)c(Oc2ccc([S+](c3ccc(Oc4c(I)cc(I)cc4I)cc3)c3ccc(Oc4c(I)cc(I)cc4I)cc3)cc2)c(I)c1.Ic1cc(I)c(Oc2ccc([S+](c3ccccc3)c3ccc(Oc4c(I)cc(I)cc4I)cc3)cc2)c(I)c1.O=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I.
What is the InChIKey of diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium;phenyl-bis[4-(2,4,6-triiodophenoxy)phenyl]sulfanium;tris[4-(2,4,6-triiodophenoxy)phenyl]sulfanium?
The InChIKey is GNOCASAAQMROLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18I9O3S.C30H17I6O2S.C27H20I3O3S/c37-19-13-28(40)34(29(41)14-19)46-22-1-7-25(8-2-22)49(26-9-3-23(4-10-26)47-35-30(42)15-20(38)16-31(35)43)27-11-5-24(6-12-27)48-36-32(44)17-21(39)18-33(36)45;31-18-14-25(33)29(26(34)15-18)37-20-6-10-23(11-7-20)39(22-4-2-1-3-5-22)24-12-8-21(9-13-24)38-30-27(35)16-19(32)17-28(30)36;28-23-15-16-24(29)26(30)25(23)27(31)33-18-17-32-19-11-13-22(14-12-19)34(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-18H;1-17H;1-16H,17-18H2/q3*+1.
What are the key properties of diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium;phenyl-bis[4-(2,4,6-triiodophenoxy)phenyl]sulfanium;tris[4-(2,4,6-triiodophenoxy)phenyl]sulfanium?
diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium;phenyl-bis[4-(2,4,6-triiodophenoxy)phenyl]sulfanium;tris[4-(2,4,6-triiodophenoxy)phenyl]sulfanium has a molecular weight of 3680.93 g/mol, XLogP of 35.43, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium;phenyl-bis[4-(2,4,6-triiodophenoxy)phenyl]sulfanium;tris[4-(2,4,6-triiodophenoxy)phenyl]sulfanium is sourced from PubChem (CID 158309954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).