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

C28H26IN2PS2 — CID 11467637

IUPACtriphenyl-[[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide
SMILESCC(C)c1nc(-c2nc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cs2)cs1.[I-]
InChIInChI=1S/C28H26N2PS2.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;/h3-17,19-21H,18H2,1-2H3;1H/q+1;/p-1
InChIKeyLPWQODLBOOWZPU-UHFFFAOYSA-M
MW612.54 g/mol
LogP3.89
Rot. Bonds7

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

triphenyl-[[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide (PubChem CID 11467637) has the molecular formula C28H26IN2PS2 and a molecular weight of 612.54 g/mol. Its IUPAC name is triphenyl-[[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide.

Molecular Properties

Compound Nametriphenyl-[[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide
PubChem CID11467637
Molecular FormulaC28H26IN2PS2
Molecular Weight612.54 g/mol
Exact Mass612.03
IUPAC Nametriphenyl-[[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide
SMILESCC(C)c1nc(-c2nc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cs2)cs1.[I-]
InChIInChI=1S/C28H26N2PS2.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;/h3-17,19-21H,18H2,1-2H3;1H/q+1;/p-1
InChIKeyLPWQODLBOOWZPU-UHFFFAOYSA-M
XLogP3.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.54
LogP ≤ 53.89
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'}

Analyze triphenyl-[[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide with MolForge

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Related Compounds

triphenyl-[[2-(2-prop-1-en-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide
CID 11548963
[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl-triphenylphosphanium
CID 91757228
4-phenyl-2-propan-2-yl-1,3-thiazole
CID 604821
2-phenyl-4-[[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 60501855
triphenyl-[(4-phenyl-1,3-thiazol-2-yl)methyl]phosphanium
CID 23143294
1-(2-phenyl-1,3-thiazol-4-yl)propan-2-ol
CID 115089425
4-benzyl-2-pyridin-2-yl-1,3-thiazole
CID 18182490
[2-[2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]methanol
CID 101413519
(1R)-1-phenyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]ethanamine
CID 78950455
[2-(2-propan-2-yl-1,3-thiazol-4-yl)furan-3-yl]phosphonic acid
CID 22280661
N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridin-2-amine
CID 115589690
4-ethyl-2-phenyl-1,3-thiazole
CID 5324799

Frequently Asked Questions

What is the IUPAC name of triphenyl-[[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide?
The IUPAC name of triphenyl-[[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide (CID 11467637) is triphenyl-[[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide.
What is the SMILES notation for triphenyl-[[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide?
The canonical SMILES for triphenyl-[[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide is CC(C)c1nc(-c2nc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cs2)cs1.[I-].
What is the InChIKey of triphenyl-[[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide?
The InChIKey is LPWQODLBOOWZPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H26N2PS2.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;/h3-17,19-21H,18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of triphenyl-[[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide?
triphenyl-[[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide has a molecular weight of 612.54 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl-[[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide is sourced from PubChem (CID 11467637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).