[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate;phenyl-bis[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;(3-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate

C83H45I12O9S4+3 — CID 157403767

IUPAC[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate;phenyl-bis[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;(3-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate
SMILESO=C(Oc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1)c1c(I)ccc(I)c1I.O=C(Oc1ccc([S+](c2ccccc2)c2ccc(OC(=O)c3c(I)ccc(I)c3I)cc2)cc1)c1c(I)ccc(I)c1I.O=C(Oc1cccc([S+]2c3ccccc3Sc3ccccc32)c1)c1c(I)ccc(I)c1I
InChIInChI=1S/C32H17I6O4S.C26H14I3O3S.C25H14I3O2S2/c33-23-14-16-25(35)29(37)27(23)31(39)41-18-6-10-21(11-7-18)43(20-4-2-1-3-5-20)22-12-8-19(9-13-22)42-32(40)28-24(34)15-17-26(36)30(28)38;27-19-13-14-20(28)24(29)23(19)26(31)32-15-9-11-16(12-10-15)33-21-7-3-1-5-17(21)25(30)18-6-2-4-8-22(18)33;26-17-12-13-18(27)24(28)23(17)25(29)30-15-6-5-7-16(14-15)32-21-10-3-1-8-19(21)31-20-9-2-4-11-22(20)32/h1-17H;1-14H;1-14H/q3*+1
InChIKeyBNMASMPJQNWYDD-UHFFFAOYSA-N
MW2837.38 g/mol
LogP27.25
Rot. Bonds13

About [4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate;phenyl-bis[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;(3-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate

[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate;phenyl-bis[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;(3-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate (PubChem CID 157403767) has the molecular formula C83H45I12O9S4+3 and a molecular weight of 2837.38 g/mol. Its IUPAC name is [4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate;phenyl-bis[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;(3-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate.

Molecular Properties

Compound Name[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate;phenyl-bis[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;(3-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate
PubChem CID157403767
Molecular FormulaC83H45I12O9S4+3
Molecular Weight2837.38 g/mol
Exact Mass2836.05
IUPAC Name[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate;phenyl-bis[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;(3-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate
SMILESO=C(Oc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1)c1c(I)ccc(I)c1I.O=C(Oc1ccc([S+](c2ccccc2)c2ccc(OC(=O)c3c(I)ccc(I)c3I)cc2)cc1)c1c(I)ccc(I)c1I.O=C(Oc1cccc([S+]2c3ccccc3Sc3ccccc32)c1)c1c(I)ccc(I)c1I
InChIInChI=1S/C32H17I6O4S.C26H14I3O3S.C25H14I3O2S2/c33-23-14-16-25(35)29(37)27(23)31(39)41-18-6-10-21(11-7-18)43(20-4-2-1-3-5-20)22-12-8-19(9-13-22)42-32(40)28-24(34)15-17-26(36)30(28)38;27-19-13-14-20(28)24(29)23(19)26(31)32-15-9-11-16(12-10-15)33-21-7-3-1-5-17(21)25(30)18-6-2-4-8-22(18)33;26-17-12-13-18(27)24(28)23(17)25(29)30-15-6-5-7-16(14-15)32-21-10-3-1-8-19(21)31-20-9-2-4-11-22(20)32/h1-17H;1-14H;1-14H/q3*+1
InChIKeyBNMASMPJQNWYDD-UHFFFAOYSA-N
XLogP27.25
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002837.38
LogP ≤ 527.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate;phenyl-bis[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;(3-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate with MolForge

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Related Compounds

bis[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenyl] (E)-but-2-enedioate
CID 163509632
Thianthren-2-yl benzoate
CID 19906699
[4-(9-Oxothioxanthen-10-ium-10-yl)phenyl] propanoate
CID 57711984
(2-Methoxycarbonylphenyl)-[4-[4-[(2-methoxycarbonylphenyl)-(4-phenylphenyl)sulfonio]phenoxy]phenyl]-(4-phenylphenyl)sulfanium
CID 57824141
[1-[6-[2-(2-Methylprop-2-enoyloxy)-3-(9-oxothioxanthen-2-yl)oxypropoxy]hexoxy]-3-(9-oxothioxanthen-2-yl)oxypropan-2-yl] 2-methylprop-2-enoate
CID 58325522
2-[2-[2-(9-Oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 59601956
4-[2-[9-Oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxybutyl 2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetate
CID 59660045
2-[2-(9-Oxothioxanthen-2-yl)oxyacetyl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 59694878
6-[2-(9-Oxothioxanthen-2-yl)oxyacetyl]oxyhexyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 59694880
(4-Thianthren-1-ylphenyl) 2-thianthren-1-ylprop-2-enoate
CID 67087497
4-[4-[4-[2-(9-Oxothioxanthen-2-yl)oxyacetyl]oxybutoxy]butoxy]butyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 68004523
(9-Oxo-2-sulfanylxanthen-1-yl)-diphenylsulfanium
CID 87202761

Frequently Asked Questions

What is the IUPAC name of [4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate;phenyl-bis[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;(3-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate?
The IUPAC name of [4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate;phenyl-bis[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;(3-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate (CID 157403767) is [4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate;phenyl-bis[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;(3-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate.
What is the SMILES notation for [4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate;phenyl-bis[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;(3-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate?
The canonical SMILES for [4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate;phenyl-bis[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;(3-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate is O=C(Oc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1)c1c(I)ccc(I)c1I.O=C(Oc1ccc([S+](c2ccccc2)c2ccc(OC(=O)c3c(I)ccc(I)c3I)cc2)cc1)c1c(I)ccc(I)c1I.O=C(Oc1cccc([S+]2c3ccccc3Sc3ccccc32)c1)c1c(I)ccc(I)c1I.
What is the InChIKey of [4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate;phenyl-bis[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;(3-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate?
The InChIKey is BNMASMPJQNWYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17I6O4S.C26H14I3O3S.C25H14I3O2S2/c33-23-14-16-25(35)29(37)27(23)31(39)41-18-6-10-21(11-7-18)43(20-4-2-1-3-5-20)22-12-8-19(9-13-22)42-32(40)28-24(34)15-17-26(36)30(28)38;27-19-13-14-20(28)24(29)23(19)26(31)32-15-9-11-16(12-10-15)33-21-7-3-1-5-17(21)25(30)18-6-2-4-8-22(18)33;26-17-12-13-18(27)24(28)23(17)25(29)30-15-6-5-7-16(14-15)32-21-10-3-1-8-19(21)31-20-9-2-4-11-22(20)32/h1-17H;1-14H;1-14H/q3*+1.
What are the key properties of [4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate;phenyl-bis[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;(3-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate?
[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate;phenyl-bis[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;(3-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate has a molecular weight of 2837.38 g/mol, XLogP of 27.25, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2,3,6-triiodobenzoate;phenyl-bis[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;(3-thianthren-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate is sourced from PubChem (CID 157403767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).