triphenyl-[[2-(2-prop-1-en-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide

C28H24IN2PS2 — CID 11548963

IUPACtriphenyl-[[2-(2-prop-1-en-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide
SMILESC=C(C)c1nc(-c2nc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cs2)cs1.[I-]
InChIInChI=1S/C28H24N2PS2.HI/c1-21(2)27-30-26(20-33-27)28-29-22(19-32-28)18-31(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25;/h3-17,19-20H,1,18H2,2H3;1H/q+1;/p-1
InChIKeyVNHYVFBDTGBEDG-UHFFFAOYSA-M
MW610.53 g/mol
LogP3.80
Rot. Bonds7

About triphenyl-[[2-(2-prop-1-en-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide

triphenyl-[[2-(2-prop-1-en-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide (PubChem CID 11548963) has the molecular formula C28H24IN2PS2 and a molecular weight of 610.53 g/mol. Its IUPAC name is triphenyl-[[2-(2-prop-1-en-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide.

Molecular Properties

Compound Nametriphenyl-[[2-(2-prop-1-en-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide
PubChem CID11548963
Molecular FormulaC28H24IN2PS2
Molecular Weight610.53 g/mol
Exact Mass610.02
IUPAC Nametriphenyl-[[2-(2-prop-1-en-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide
SMILESC=C(C)c1nc(-c2nc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cs2)cs1.[I-]
InChIInChI=1S/C28H24N2PS2.HI/c1-21(2)27-30-26(20-33-27)28-29-22(19-32-28)18-31(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25;/h3-17,19-20H,1,18H2,2H3;1H/q+1;/p-1
InChIKeyVNHYVFBDTGBEDG-UHFFFAOYSA-M
XLogP3.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.53
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

triphenyl-[[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide
CID 11467637
[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl-triphenylphosphanium
CID 91757228
triphenyl-[(4-phenyl-1,3-thiazol-2-yl)methyl]phosphanium
CID 23143294
4-ethyl-2-phenyl-1,3-thiazole
CID 5324799
[1-cyano-1-(4-phenyl-1,3-thiazol-2-yl)but-1-en-2-yl] 2-methylprop-2-enoate
CID 70259707
(2-phenyl-1,3-thiazol-4-yl)methanamine;dihydrochloride
CID 13196628
ethane;4-ethyl-2-phenyl-1,3-thiazole
CID 91427044
4-ethyl-2-phenyl-1,3-thiazole;dihydrochloride
CID 118514483
2-methyl-3-[methyl-(4-phenyl-1,3-thiazole-2-carbonyl)amino]propanoic acid
CID 122111573
2-[6-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]propan-2-ol
CID 121308355
2-[2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-1-phenylethanol
CID 79712451
2-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]ethanamine
CID 130512401

Frequently Asked Questions

What is the IUPAC name of triphenyl-[[2-(2-prop-1-en-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide?
The IUPAC name of triphenyl-[[2-(2-prop-1-en-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide (CID 11548963) is triphenyl-[[2-(2-prop-1-en-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide.
What is the SMILES notation for triphenyl-[[2-(2-prop-1-en-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide?
The canonical SMILES for triphenyl-[[2-(2-prop-1-en-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide is C=C(C)c1nc(-c2nc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cs2)cs1.[I-].
What is the InChIKey of triphenyl-[[2-(2-prop-1-en-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide?
The InChIKey is VNHYVFBDTGBEDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H24N2PS2.HI/c1-21(2)27-30-26(20-33-27)28-29-22(19-32-28)18-31(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25;/h3-17,19-20H,1,18H2,2H3;1H/q+1;/p-1.
What are the key properties of triphenyl-[[2-(2-prop-1-en-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide?
triphenyl-[[2-(2-prop-1-en-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide has a molecular weight of 610.53 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl-[[2-(2-prop-1-en-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide is sourced from PubChem (CID 11548963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).