(2,4,6-triiodophenyl) 4-[2-[5-[4-(2,4,6-triiodophenoxy)carbonylphenyl]thianthren-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]benzoate

C50H27I6NO4S3+2 — CID 166851202

IUPAC(2,4,6-triiodophenyl) 4-[2-[5-[4-(2,4,6-triiodophenoxy)carbonylphenyl]thianthren-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]benzoate
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3Nc3cc(-c4ccc5c(c4)Sc4ccccc4[S+]5c4ccc(C(=O)Oc5c(I)cc(I)cc5I)cc4)ccc32)cc1
InChIInChI=1S/C50H27I6NO4S3/c51-31-23-35(53)47(36(54)24-31)60-49(58)27-9-15-33(16-10-27)63-43-7-3-1-5-39(43)57-40-21-29(13-19-44(40)63)30-14-20-46-42(22-30)62-41-6-2-4-8-45(41)64(46)34-17-11-28(12-18-34)50(59)61-48-37(55)25-32(52)26-38(48)56/h1-26,57H/q+2
InChIKeyXWMPDFHOSOHADE-UHFFFAOYSA-N
MW1563.39 g/mol
LogP16.13
Rot. Bonds7

About (2,4,6-triiodophenyl) 4-[2-[5-[4-(2,4,6-triiodophenoxy)carbonylphenyl]thianthren-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]benzoate

(2,4,6-triiodophenyl) 4-[2-[5-[4-(2,4,6-triiodophenoxy)carbonylphenyl]thianthren-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]benzoate (PubChem CID 166851202) has the molecular formula C50H27I6NO4S3+2 and a molecular weight of 1563.39 g/mol. Its IUPAC name is (2,4,6-triiodophenyl) 4-[2-[5-[4-(2,4,6-triiodophenoxy)carbonylphenyl]thianthren-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]benzoate.

Molecular Properties

Compound Name(2,4,6-triiodophenyl) 4-[2-[5-[4-(2,4,6-triiodophenoxy)carbonylphenyl]thianthren-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]benzoate
PubChem CID166851202
Molecular FormulaC50H27I6NO4S3+2
Molecular Weight1563.39 g/mol
Exact Mass1562.54
IUPAC Name(2,4,6-triiodophenyl) 4-[2-[5-[4-(2,4,6-triiodophenoxy)carbonylphenyl]thianthren-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]benzoate
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3Nc3cc(-c4ccc5c(c4)Sc4ccccc4[S+]5c4ccc(C(=O)Oc5c(I)cc(I)cc5I)cc4)ccc32)cc1
InChIInChI=1S/C50H27I6NO4S3/c51-31-23-35(53)47(36(54)24-31)60-49(58)27-9-15-33(16-10-27)63-43-7-3-1-5-39(43)57-40-21-29(13-19-44(40)63)30-14-20-46-42(22-30)62-41-6-2-4-8-45(41)64(46)34-17-11-28(12-18-34)50(59)61-48-37(55)25-32(52)26-38(48)56/h1-26,57H/q+2
InChIKeyXWMPDFHOSOHADE-UHFFFAOYSA-N
XLogP16.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001563.39
LogP ≤ 516.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-triiodophenyl) 4-[2-[5-[4-(2,4,6-triiodophenoxy)carbonylphenyl]thianthren-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]benzoate?
The IUPAC name of (2,4,6-triiodophenyl) 4-[2-[5-[4-(2,4,6-triiodophenoxy)carbonylphenyl]thianthren-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]benzoate (CID 166851202) is (2,4,6-triiodophenyl) 4-[2-[5-[4-(2,4,6-triiodophenoxy)carbonylphenyl]thianthren-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]benzoate.
What is the SMILES notation for (2,4,6-triiodophenyl) 4-[2-[5-[4-(2,4,6-triiodophenoxy)carbonylphenyl]thianthren-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]benzoate?
The canonical SMILES for (2,4,6-triiodophenyl) 4-[2-[5-[4-(2,4,6-triiodophenoxy)carbonylphenyl]thianthren-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]benzoate is O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3Nc3cc(-c4ccc5c(c4)Sc4ccccc4[S+]5c4ccc(C(=O)Oc5c(I)cc(I)cc5I)cc4)ccc32)cc1.
What is the InChIKey of (2,4,6-triiodophenyl) 4-[2-[5-[4-(2,4,6-triiodophenoxy)carbonylphenyl]thianthren-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]benzoate?
The InChIKey is XWMPDFHOSOHADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27I6NO4S3/c51-31-23-35(53)47(36(54)24-31)60-49(58)27-9-15-33(16-10-27)63-43-7-3-1-5-39(43)57-40-21-29(13-19-44(40)63)30-14-20-46-42(22-30)62-41-6-2-4-8-45(41)64(46)34-17-11-28(12-18-34)50(59)61-48-37(55)25-32(52)26-38(48)56/h1-26,57H/q+2.
What are the key properties of (2,4,6-triiodophenyl) 4-[2-[5-[4-(2,4,6-triiodophenoxy)carbonylphenyl]thianthren-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]benzoate?
(2,4,6-triiodophenyl) 4-[2-[5-[4-(2,4,6-triiodophenoxy)carbonylphenyl]thianthren-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]benzoate has a molecular weight of 1563.39 g/mol, XLogP of 16.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-triiodophenyl) 4-[2-[5-[4-(2,4,6-triiodophenoxy)carbonylphenyl]thianthren-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]benzoate is sourced from PubChem (CID 166851202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).