[2-(4-methylphenyl)-5-[[2-(4-methylphenyl)-4-triphenylphosphaniumyl-1,3-oxazol-5-yl]sulfanyl]-1,3-thiazol-4-yl]-triphenylphosphanium;perchloric acid

C56H46Cl2N2O9P2S2+2 — CID 126957763

IUPAC[2-(4-methylphenyl)-5-[[2-(4-methylphenyl)-4-triphenylphosphaniumyl-1,3-oxazol-5-yl]sulfanyl]-1,3-thiazol-4-yl]-triphenylphosphanium;perchloric acid
SMILESCc1ccc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(Sc3sc(-c4ccc(C)cc4)nc3[P+](c3ccccc3)(c3ccccc3)c3ccccc3)o2)cc1.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C56H44N2OP2S2.2ClHO4/c1-41-33-37-43(38-34-41)51-57-52(60(45-21-9-3-10-22-45,46-23-11-4-12-24-46)47-25-13-5-14-26-47)55(59-51)63-56-53(58-54(62-56)44-39-35-42(2)36-40-44)61(48-27-15-6-16-28-48,49-29-17-7-18-30-49)50-31-19-8-20-32-50;2*2-1(3,4)5/h3-40H,1-2H3;2*(H,2,3,4,5)/q+2;;
InChIKeyIDEKNCLBWQADPV-UHFFFAOYSA-N
MW1087.98 g/mol
LogP3.22
Rot. Bonds12

About [2-(4-methylphenyl)-5-[[2-(4-methylphenyl)-4-triphenylphosphaniumyl-1,3-oxazol-5-yl]sulfanyl]-1,3-thiazol-4-yl]-triphenylphosphanium;perchloric acid

[2-(4-methylphenyl)-5-[[2-(4-methylphenyl)-4-triphenylphosphaniumyl-1,3-oxazol-5-yl]sulfanyl]-1,3-thiazol-4-yl]-triphenylphosphanium;perchloric acid (PubChem CID 126957763) has the molecular formula C56H46Cl2N2O9P2S2+2 and a molecular weight of 1087.98 g/mol. Its IUPAC name is [2-(4-methylphenyl)-5-[[2-(4-methylphenyl)-4-triphenylphosphaniumyl-1,3-oxazol-5-yl]sulfanyl]-1,3-thiazol-4-yl]-triphenylphosphanium;perchloric acid.

Molecular Properties

Compound Name[2-(4-methylphenyl)-5-[[2-(4-methylphenyl)-4-triphenylphosphaniumyl-1,3-oxazol-5-yl]sulfanyl]-1,3-thiazol-4-yl]-triphenylphosphanium;perchloric acid
PubChem CID126957763
Molecular FormulaC56H46Cl2N2O9P2S2+2
Molecular Weight1087.98 g/mol
Exact Mass1086.15
IUPAC Name[2-(4-methylphenyl)-5-[[2-(4-methylphenyl)-4-triphenylphosphaniumyl-1,3-oxazol-5-yl]sulfanyl]-1,3-thiazol-4-yl]-triphenylphosphanium;perchloric acid
SMILESCc1ccc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(Sc3sc(-c4ccc(C)cc4)nc3[P+](c3ccccc3)(c3ccccc3)c3ccccc3)o2)cc1.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C56H44N2OP2S2.2ClHO4/c1-41-33-37-43(38-34-41)51-57-52(60(45-21-9-3-10-22-45,46-23-11-4-12-24-46)47-25-13-5-14-26-47)55(59-51)63-56-53(58-54(62-56)44-39-35-42(2)36-40-44)61(48-27-15-6-16-28-48,49-29-17-7-18-30-49)50-31-19-8-20-32-50;2*2-1(3,4)5/h3-40H,1-2H3;2*(H,2,3,4,5)/q+2;;
InChIKeyIDEKNCLBWQADPV-UHFFFAOYSA-N
XLogP3.22
TPSA217.74 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.98
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [2-(4-methylphenyl)-5-[[2-(4-methylphenyl)-4-triphenylphosphaniumyl-1,3-oxazol-5-yl]sulfanyl]-1,3-thiazol-4-yl]-triphenylphosphanium;perchloric acid with MolForge

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Related Compounds

[2-(4-chlorophenyl)-5-thiocyanato-1,3-oxazol-4-yl]-triphenylphosphanium;perchloric acid
CID 126957771
[2-(4-methylphenyl)-5-(2-oxopropylsulfanyl)-1,3-thiazol-4-yl]-triphenylphosphanium
CID 3090638
[2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide
CID 126957740
[2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium iodide
CID 45046730
(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide
CID 44659543
[5-methylsulfanyl-2-(5-methylsulfanyl-4-triphenylphosphaniumyl-1,3-oxazol-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium
CID 3090616
[5-(4-methylanilino)-2-phenyl-1,3-oxazol-4-yl]-triphenylphosphanium
CID 4173124
(5-benzylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium chloride
CID 45046562
[5-(4-methylanilino)-2-phenyl-1,3-oxazol-4-yl]-triphenylphosphanium chloride
CID 45046006
triphenyl-(2-phenyl-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl)phosphanium;hydroiodide
CID 126957790
[5-(dimethylamino)-2-methyl-1,3-oxazol-4-yl]-triphenylphosphanium;perchloric acid
CID 126959218
[2-(4-chlorophenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium;hydroiodide
CID 126958036

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-5-[[2-(4-methylphenyl)-4-triphenylphosphaniumyl-1,3-oxazol-5-yl]sulfanyl]-1,3-thiazol-4-yl]-triphenylphosphanium;perchloric acid?
The IUPAC name of [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) is [2-(4-methylphenyl)-5-[[2-(4-methylphenyl)-4-triphenylphosphaniumyl-1,3-oxazol-5-yl]sulfanyl]-1,3-thiazol-4-yl]-triphenylphosphanium;perchloric acid.
What is the SMILES notation for [2-(4-methylphenyl)-5-[[2-(4-methylphenyl)-4-triphenylphosphaniumyl-1,3-oxazol-5-yl]sulfanyl]-1,3-thiazol-4-yl]-triphenylphosphanium;perchloric acid?
The canonical SMILES for [2-(4-methylphenyl)-5-[[2-(4-methylphenyl)-4-triphenylphosphaniumyl-1,3-oxazol-5-yl]sulfanyl]-1,3-thiazol-4-yl]-triphenylphosphanium;perchloric acid is Cc1ccc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(Sc3sc(-c4ccc(C)cc4)nc3[P+](c3ccccc3)(c3ccccc3)c3ccccc3)o2)cc1.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of [2-(4-methylphenyl)-5-[[2-(4-methylphenyl)-4-triphenylphosphaniumyl-1,3-oxazol-5-yl]sulfanyl]-1,3-thiazol-4-yl]-triphenylphosphanium;perchloric acid?
The InChIKey is IDEKNCLBWQADPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N2OP2S2.2ClHO4/c1-41-33-37-43(38-34-41)51-57-52(60(45-21-9-3-10-22-45,46-23-11-4-12-24-46)47-25-13-5-14-26-47)55(59-51)63-56-53(58-54(62-56)44-39-35-42(2)36-40-44)61(48-27-15-6-16-28-48,49-29-17-7-18-30-49)50-31-19-8-20-32-50;2*2-1(3,4)5/h3-40H,1-2H3;2*(H,2,3,4,5)/q+2;;.
What are the key properties of [2-(4-methylphenyl)-5-[[2-(4-methylphenyl)-4-triphenylphosphaniumyl-1,3-oxazol-5-yl]sulfanyl]-1,3-thiazol-4-yl]-triphenylphosphanium;perchloric acid?
[2-(4-methylphenyl)-5-[[2-(4-methylphenyl)-4-triphenylphosphaniumyl-1,3-oxazol-5-yl]sulfanyl]-1,3-thiazol-4-yl]-triphenylphosphanium;perchloric acid has a molecular weight of 1087.98 g/mol, XLogP of 3.22, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-5-[[2-(4-methylphenyl)-4-triphenylphosphaniumyl-1,3-oxazol-5-yl]sulfanyl]-1,3-thiazol-4-yl]-triphenylphosphanium;perchloric acid is sourced from PubChem (CID 126957763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).