tetrakis(10H-phenothiazin-10-ium);tetraiodide

C48H40I4N4S4 — CID 131740261

IUPACtetrakis(10H-phenothiazin-10-ium);tetraiodide
SMILES[I-].[I-].[I-].[I-].c1ccc2c(c1)[NH2+]c1ccccc1S2.c1ccc2c(c1)[NH2+]c1ccccc1S2.c1ccc2c(c1)[NH2+]c1ccccc1S2.c1ccc2c(c1)[NH2+]c1ccccc1S2
InChIInChI=1S/4C12H9NS.4HI/c4*1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;;;;/h4*1-8,13H;4*1H
InChIKeyBBCWUJHNBUOUQA-UHFFFAOYSA-N
MW1308.76 g/mol
LogP-1.27
Rot. Bonds

About tetrakis(10H-phenothiazin-10-ium);tetraiodide

tetrakis(10H-phenothiazin-10-ium);tetraiodide (PubChem CID 131740261) has the molecular formula C48H40I4N4S4 and a molecular weight of 1308.76 g/mol. Its IUPAC name is tetrakis(10H-phenothiazin-10-ium);tetraiodide.

Molecular Properties

Compound Nametetrakis(10H-phenothiazin-10-ium);tetraiodide
PubChem CID131740261
Molecular FormulaC48H40I4N4S4
Molecular Weight1308.76 g/mol
Exact Mass1307.83
IUPAC Nametetrakis(10H-phenothiazin-10-ium);tetraiodide
SMILES[I-].[I-].[I-].[I-].c1ccc2c(c1)[NH2+]c1ccccc1S2.c1ccc2c(c1)[NH2+]c1ccccc1S2.c1ccc2c(c1)[NH2+]c1ccccc1S2.c1ccc2c(c1)[NH2+]c1ccccc1S2
InChIInChI=1S/4C12H9NS.4HI/c4*1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;;;;/h4*1-8,13H;4*1H
InChIKeyBBCWUJHNBUOUQA-UHFFFAOYSA-N
XLogP-1.27
TPSA66.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001308.76
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis(10H-phenothiazin-10-ium);tetraiodide?
The IUPAC name of tetrakis(10H-phenothiazin-10-ium);tetraiodide (CID 131740261) is tetrakis(10H-phenothiazin-10-ium);tetraiodide.
What is the SMILES notation for tetrakis(10H-phenothiazin-10-ium);tetraiodide?
The canonical SMILES for tetrakis(10H-phenothiazin-10-ium);tetraiodide is [I-].[I-].[I-].[I-].c1ccc2c(c1)[NH2+]c1ccccc1S2.c1ccc2c(c1)[NH2+]c1ccccc1S2.c1ccc2c(c1)[NH2+]c1ccccc1S2.c1ccc2c(c1)[NH2+]c1ccccc1S2.
What is the InChIKey of tetrakis(10H-phenothiazin-10-ium);tetraiodide?
The InChIKey is BBCWUJHNBUOUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H9NS.4HI/c4*1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;;;;/h4*1-8,13H;4*1H.
What are the key properties of tetrakis(10H-phenothiazin-10-ium);tetraiodide?
tetrakis(10H-phenothiazin-10-ium);tetraiodide has a molecular weight of 1308.76 g/mol, XLogP of -1.27, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(10H-phenothiazin-10-ium);tetraiodide is sourced from PubChem (CID 131740261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).