(5-methylselanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium iodide

C28H23INPSSe — CID 45048219

IUPAC(5-methylselanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium iodide
SMILESC[Se]c1sc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C28H23NPSSe.HI/c1-32-28-26(29-27(31-28)22-14-6-2-7-15-22)30(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25;/h2-21H,1H3;1H/q+1;/p-1
InChIKeySSDYLVZANNHWLI-UHFFFAOYSA-M
MW642.40 g/mol
LogP1.81
Rot. Bonds6

About (5-methylselanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium iodide

(5-methylselanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium iodide (PubChem CID 45048219) has the molecular formula C28H23INPSSe and a molecular weight of 642.40 g/mol. Its IUPAC name is (5-methylselanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium iodide.

Molecular Properties

Compound Name(5-methylselanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium iodide
PubChem CID45048219
Molecular FormulaC28H23INPSSe
Molecular Weight642.40 g/mol
Exact Mass642.95
IUPAC Name(5-methylselanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium iodide
SMILESC[Se]c1sc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C28H23NPSSe.HI/c1-32-28-26(29-27(31-28)22-14-6-2-7-15-22)30(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25;/h2-21H,1H3;1H/q+1;/p-1
InChIKeySSDYLVZANNHWLI-UHFFFAOYSA-M
XLogP1.81
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.40
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methylselanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium iodide?
The IUPAC name of (5-methylselanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium iodide (CID 45048219) is (5-methylselanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium iodide.
What is the SMILES notation for (5-methylselanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium iodide?
The canonical SMILES for (5-methylselanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium iodide is C[Se]c1sc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of (5-methylselanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium iodide?
The InChIKey is SSDYLVZANNHWLI-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H23NPSSe.HI/c1-32-28-26(29-27(31-28)22-14-6-2-7-15-22)30(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25;/h2-21H,1H3;1H/q+1;/p-1.
What are the key properties of (5-methylselanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium iodide?
(5-methylselanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium iodide has a molecular weight of 642.40 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylselanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium iodide is sourced from PubChem (CID 45048219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).