[5-methylsulfanyl-2-(5-methylsulfanyl-4-triphenylphosphaniumyl-1,3-oxazol-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium

C44H36N2O2P2S2+2 — CID 3090616

IUPAC[5-methylsulfanyl-2-(5-methylsulfanyl-4-triphenylphosphaniumyl-1,3-oxazol-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium
SMILESCSc1oc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(SC)o2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H36N2O2P2S2/c1-51-43-41(49(33-21-9-3-10-22-33,34-23-11-4-12-24-34)35-25-13-5-14-26-35)45-39(47-43)40-46-42(44(48-40)52-2)50(36-27-15-6-16-28-36,37-29-17-7-18-30-37)38-31-19-8-20-32-38/h3-32H,1-2H3/q+2
InChIKeyBYNLWUZWXHGGNP-UHFFFAOYSA-N
MW750.87 g/mol
LogP8.01
Rot. Bonds11

About [5-methylsulfanyl-2-(5-methylsulfanyl-4-triphenylphosphaniumyl-1,3-oxazol-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium

[5-methylsulfanyl-2-(5-methylsulfanyl-4-triphenylphosphaniumyl-1,3-oxazol-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium (PubChem CID 3090616) has the molecular formula C44H36N2O2P2S2+2 and a molecular weight of 750.87 g/mol. Its IUPAC name is [5-methylsulfanyl-2-(5-methylsulfanyl-4-triphenylphosphaniumyl-1,3-oxazol-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium.

Molecular Properties

Compound Name[5-methylsulfanyl-2-(5-methylsulfanyl-4-triphenylphosphaniumyl-1,3-oxazol-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium
PubChem CID3090616
Molecular FormulaC44H36N2O2P2S2+2
Molecular Weight750.87 g/mol
Exact Mass750.17
IUPAC Name[5-methylsulfanyl-2-(5-methylsulfanyl-4-triphenylphosphaniumyl-1,3-oxazol-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium
SMILESCSc1oc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(SC)o2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H36N2O2P2S2/c1-51-43-41(49(33-21-9-3-10-22-33,34-23-11-4-12-24-34)35-25-13-5-14-26-35)45-39(47-43)40-46-42(44(48-40)52-2)50(36-27-15-6-16-28-36,37-29-17-7-18-30-37)38-31-19-8-20-32-38/h3-32H,1-2H3/q+2
InChIKeyBYNLWUZWXHGGNP-UHFFFAOYSA-N
XLogP8.01
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.87
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-methylsulfanyl-2-(5-methylsulfanyl-4-triphenylphosphaniumyl-1,3-oxazol-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium with MolForge

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Launch Full Analysis

Related Compounds

(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide
CID 44659543
[2-(furan-2-yl)-5-methylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide
CID 126959135
(5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide
CID 90489740
[5-ethylsulfanyl-2-(furan-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide
CID 18552796
triphenyl-(2-phenyl-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl)phosphanium;hydroiodide
CID 126957790
[2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide
CID 126957740
[2-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium
CID 3091241
[2-(furan-3-yl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium
CID 5073339
[2-(4-chlorophenyl)-5-thiocyanato-1,3-oxazol-4-yl]-triphenylphosphanium;perchloric acid
CID 126957771
[2-(4-methylphenyl)-5-[[2-(4-methylphenyl)-4-triphenylphosphaniumyl-1,3-oxazol-5-yl]sulfanyl]-1,3-thiazol-4-yl]-triphenylphosphanium;perchloric acid
CID 126957763
[5-ethylsulfanyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide
CID 126959159
(5-anilino-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium
CID 2830114

Frequently Asked Questions

What is the IUPAC name of [5-methylsulfanyl-2-(5-methylsulfanyl-4-triphenylphosphaniumyl-1,3-oxazol-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium?
The IUPAC name of [5-methylsulfanyl-2-(5-methylsulfanyl-4-triphenylphosphaniumyl-1,3-oxazol-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium (CID 3090616) is [5-methylsulfanyl-2-(5-methylsulfanyl-4-triphenylphosphaniumyl-1,3-oxazol-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium.
What is the SMILES notation for [5-methylsulfanyl-2-(5-methylsulfanyl-4-triphenylphosphaniumyl-1,3-oxazol-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium?
The canonical SMILES for [5-methylsulfanyl-2-(5-methylsulfanyl-4-triphenylphosphaniumyl-1,3-oxazol-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium is CSc1oc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(SC)o2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [5-methylsulfanyl-2-(5-methylsulfanyl-4-triphenylphosphaniumyl-1,3-oxazol-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium?
The InChIKey is BYNLWUZWXHGGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N2O2P2S2/c1-51-43-41(49(33-21-9-3-10-22-33,34-23-11-4-12-24-34)35-25-13-5-14-26-35)45-39(47-43)40-46-42(44(48-40)52-2)50(36-27-15-6-16-28-36,37-29-17-7-18-30-37)38-31-19-8-20-32-38/h3-32H,1-2H3/q+2.
What are the key properties of [5-methylsulfanyl-2-(5-methylsulfanyl-4-triphenylphosphaniumyl-1,3-oxazol-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium?
[5-methylsulfanyl-2-(5-methylsulfanyl-4-triphenylphosphaniumyl-1,3-oxazol-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium has a molecular weight of 750.87 g/mol, XLogP of 8.01, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methylsulfanyl-2-(5-methylsulfanyl-4-triphenylphosphaniumyl-1,3-oxazol-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium is sourced from PubChem (CID 3090616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).