[4-[2-[10-methyl-5-[4-(2,3,6-triiodobenzoyl)oxyphenyl]phenothiazin-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]phenyl] 2,3,6-triiodobenzoate

C51H30I6N2O4S2+2 — CID 166851237

IUPAC[4-[2-[10-methyl-5-[4-(2,3,6-triiodobenzoyl)oxyphenyl]phenothiazin-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]phenyl] 2,3,6-triiodobenzoate
SMILESCN1c2ccccc2[S+](c2ccc(OC(=O)c3c(I)ccc(I)c3I)cc2)c2ccc(-c3ccc4c(c3)Nc3ccccc3[S+]4c3ccc(OC(=O)c4c(I)ccc(I)c4I)cc3)cc21
InChIInChI=1S/C51H30I6N2O4S2/c1-59-40-7-3-5-9-44(40)65(33-18-14-31(15-19-33)63-51(61)47-35(53)21-23-37(55)49(47)57)45-25-11-29(27-41(45)59)28-10-24-43-39(26-28)58-38-6-2-4-8-42(38)64(43)32-16-12-30(13-17-32)62-50(60)46-34(52)20-22-36(54)48(46)56/h2-27,58H,1H3/q+2
InChIKeyRJWSZFWSZUPXNK-UHFFFAOYSA-N
MW1560.37 g/mol
LogP15.75
Rot. Bonds7

About [4-[2-[10-methyl-5-[4-(2,3,6-triiodobenzoyl)oxyphenyl]phenothiazin-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]phenyl] 2,3,6-triiodobenzoate

[4-[2-[10-methyl-5-[4-(2,3,6-triiodobenzoyl)oxyphenyl]phenothiazin-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]phenyl] 2,3,6-triiodobenzoate (PubChem CID 166851237) has the molecular formula C51H30I6N2O4S2+2 and a molecular weight of 1560.37 g/mol. Its IUPAC name is [4-[2-[10-methyl-5-[4-(2,3,6-triiodobenzoyl)oxyphenyl]phenothiazin-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]phenyl] 2,3,6-triiodobenzoate.

Molecular Properties

Compound Name[4-[2-[10-methyl-5-[4-(2,3,6-triiodobenzoyl)oxyphenyl]phenothiazin-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]phenyl] 2,3,6-triiodobenzoate
PubChem CID166851237
Molecular FormulaC51H30I6N2O4S2+2
Molecular Weight1560.37 g/mol
Exact Mass1559.59
IUPAC Name[4-[2-[10-methyl-5-[4-(2,3,6-triiodobenzoyl)oxyphenyl]phenothiazin-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]phenyl] 2,3,6-triiodobenzoate
SMILESCN1c2ccccc2[S+](c2ccc(OC(=O)c3c(I)ccc(I)c3I)cc2)c2ccc(-c3ccc4c(c3)Nc3ccccc3[S+]4c3ccc(OC(=O)c4c(I)ccc(I)c4I)cc3)cc21
InChIInChI=1S/C51H30I6N2O4S2/c1-59-40-7-3-5-9-44(40)65(33-18-14-31(15-19-33)63-51(61)47-35(53)21-23-37(55)49(47)57)45-25-11-29(27-41(45)59)28-10-24-43-39(26-28)58-38-6-2-4-8-42(38)64(43)32-16-12-30(13-17-32)62-50(60)46-34(52)20-22-36(54)48(46)56/h2-27,58H,1H3/q+2
InChIKeyRJWSZFWSZUPXNK-UHFFFAOYSA-N
XLogP15.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001560.37
LogP ≤ 515.75
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[2-[10-methyl-5-[4-(2,3,6-triiodobenzoyl)oxyphenyl]phenothiazin-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]phenyl] 2,3,6-triiodobenzoate with MolForge

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Related Compounds

(3-dibenzothiophen-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate
CID 147715188
5-(4-methylphenyl)-10H-phenothiazin-5-ium
CID 140653141
bis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464189
(2,4,6-triiodophenyl) 4-[2-[5-[4-[hydroxy-(2,4,6-triiodophenoxy)methyl]phenyl]-10H-phenothiazin-5-ium-3-yl]phenoxathiin-10-ium-10-yl]benzoate
CID 166841080
diphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464209
(2,4,5-trihydroxyphenyl) 2,3,6-triiodobenzoate
CID 146201330
(4-hydroxyphenyl) 5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate
CID 146201391
(4-iodophenyl) 10-methyl-9H-acridine-9-carboxylate
CID 70191269
phenyl 4-[3-[5-oxido-10-(4-phenoxycarbonylphenyl)-5H-phenazin-5-ium-2-yl]-10H-phenazin-5-yl]benzoate
CID 163844556
[4-(2-acetyloxyethoxy)phenyl]-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;dimethyl(phenyl)sulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;methyl(diphenyl)sulfanium;(3-methylphenyl)-diphenylsulfanium;10-methyl-5-phenylphenothiazin-5-ium;1-naphthalen-1-ylthian-1-ium;1-naphthalen-1-ylthiolan-1-ium;1-phenyl-1-benzothiophen-1-ium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium;5-phenyl-10H-phenothiazin-5-ium;1-phenylthian-1-ium;1-phenylthiolan-1-ium
CID 161001534
[4-[3-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium
CID 153464214
bis(4-methylphenyl) 2,4,6-trimethylbenzene-1,3-dicarboxylate
CID 34063964

Frequently Asked Questions

What is the IUPAC name of [4-[2-[10-methyl-5-[4-(2,3,6-triiodobenzoyl)oxyphenyl]phenothiazin-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]phenyl] 2,3,6-triiodobenzoate?
The IUPAC name of [4-[2-[10-methyl-5-[4-(2,3,6-triiodobenzoyl)oxyphenyl]phenothiazin-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]phenyl] 2,3,6-triiodobenzoate (CID 166851237) is [4-[2-[10-methyl-5-[4-(2,3,6-triiodobenzoyl)oxyphenyl]phenothiazin-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]phenyl] 2,3,6-triiodobenzoate.
What is the SMILES notation for [4-[2-[10-methyl-5-[4-(2,3,6-triiodobenzoyl)oxyphenyl]phenothiazin-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]phenyl] 2,3,6-triiodobenzoate?
The canonical SMILES for [4-[2-[10-methyl-5-[4-(2,3,6-triiodobenzoyl)oxyphenyl]phenothiazin-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]phenyl] 2,3,6-triiodobenzoate is CN1c2ccccc2[S+](c2ccc(OC(=O)c3c(I)ccc(I)c3I)cc2)c2ccc(-c3ccc4c(c3)Nc3ccccc3[S+]4c3ccc(OC(=O)c4c(I)ccc(I)c4I)cc3)cc21.
What is the InChIKey of [4-[2-[10-methyl-5-[4-(2,3,6-triiodobenzoyl)oxyphenyl]phenothiazin-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]phenyl] 2,3,6-triiodobenzoate?
The InChIKey is RJWSZFWSZUPXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30I6N2O4S2/c1-59-40-7-3-5-9-44(40)65(33-18-14-31(15-19-33)63-51(61)47-35(53)21-23-37(55)49(47)57)45-25-11-29(27-41(45)59)28-10-24-43-39(26-28)58-38-6-2-4-8-42(38)64(43)32-16-12-30(13-17-32)62-50(60)46-34(52)20-22-36(54)48(46)56/h2-27,58H,1H3/q+2.
What are the key properties of [4-[2-[10-methyl-5-[4-(2,3,6-triiodobenzoyl)oxyphenyl]phenothiazin-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]phenyl] 2,3,6-triiodobenzoate?
[4-[2-[10-methyl-5-[4-(2,3,6-triiodobenzoyl)oxyphenyl]phenothiazin-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]phenyl] 2,3,6-triiodobenzoate has a molecular weight of 1560.37 g/mol, XLogP of 15.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[10-methyl-5-[4-(2,3,6-triiodobenzoyl)oxyphenyl]phenothiazin-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]phenyl] 2,3,6-triiodobenzoate is sourced from PubChem (CID 166851237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).