3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine

C31H22N2O3S — CID 59811875

IUPAC3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
SMILESc1ccc(Oc2ccc(-c3cn(OOSc4ccccc4)c4ncc(-c5ccccc5)cc34)cc2)cc1
InChIInChI=1S/C31H22N2O3S/c1-4-10-23(11-5-1)25-20-29-30(24-16-18-27(19-17-24)34-26-12-6-2-7-13-26)22-33(31(29)32-21-25)35-36-37-28-14-8-3-9-15-28/h1-22H
InChIKeyYOKNOPYZGYDLQV-UHFFFAOYSA-N
MW502.60 g/mol
LogP8.23
Rot. Bonds8

About 3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine

3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine (PubChem CID 59811875) has the molecular formula C31H22N2O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
PubChem CID59811875
Molecular FormulaC31H22N2O3S
Molecular Weight502.60 g/mol
Exact Mass502.14
IUPAC Name3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
SMILESc1ccc(Oc2ccc(-c3cn(OOSc4ccccc4)c4ncc(-c5ccccc5)cc34)cc2)cc1
InChIInChI=1S/C31H22N2O3S/c1-4-10-23(11-5-1)25-20-29-30(24-16-18-27(19-17-24)34-26-12-6-2-7-13-26)22-33(31(29)32-21-25)35-36-37-28-14-8-3-9-15-28/h1-22H
InChIKeyYOKNOPYZGYDLQV-UHFFFAOYSA-N
XLogP8.23
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine (CID 59811875) is 3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine is c1ccc(Oc2ccc(-c3cn(OOSc4ccccc4)c4ncc(-c5ccccc5)cc34)cc2)cc1.
What is the InChIKey of 3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
The InChIKey is YOKNOPYZGYDLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O3S/c1-4-10-23(11-5-1)25-20-29-30(24-16-18-27(19-17-24)34-26-12-6-2-7-13-26)22-33(31(29)32-21-25)35-36-37-28-14-8-3-9-15-28/h1-22H.
What are the key properties of 3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine has a molecular weight of 502.60 g/mol, XLogP of 8.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59811875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).