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

C32H24N2O3S — CID 59812102

IUPAC3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
SMILESCc1ccccc1-c1cn(OOSc2ccccc2)c2ncc(-c3ccccc3Oc3ccccc3)cc12
InChIInChI=1S/C32H24N2O3S/c1-23-12-8-9-17-27(23)30-22-34(36-37-38-26-15-6-3-7-16-26)32-29(30)20-24(21-33-32)28-18-10-11-19-31(28)35-25-13-4-2-5-14-25/h2-22H,1H3
InChIKeyHHVFIYRNCGIQFZ-UHFFFAOYSA-N
MW516.62 g/mol
LogP8.54
Rot. Bonds8

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

3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine (PubChem CID 59812102) has the molecular formula C32H24N2O3S and a molecular weight of 516.62 g/mol. Its IUPAC name is 3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
PubChem CID59812102
Molecular FormulaC32H24N2O3S
Molecular Weight516.62 g/mol
Exact Mass516.15
IUPAC Name3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
SMILESCc1ccccc1-c1cn(OOSc2ccccc2)c2ncc(-c3ccccc3Oc3ccccc3)cc12
InChIInChI=1S/C32H24N2O3S/c1-23-12-8-9-17-27(23)30-22-34(36-37-38-26-15-6-3-7-16-26)32-29(30)20-24(21-33-32)28-18-10-11-19-31(28)35-25-13-4-2-5-14-25/h2-22H,1H3
InChIKeyHHVFIYRNCGIQFZ-UHFFFAOYSA-N
XLogP8.54
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 58.54
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-(2-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine (CID 59812102) is 3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine is Cc1ccccc1-c1cn(OOSc2ccccc2)c2ncc(-c3ccccc3Oc3ccccc3)cc12.
What is the InChIKey of 3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
The InChIKey is HHVFIYRNCGIQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O3S/c1-23-12-8-9-17-27(23)30-22-34(36-37-38-26-15-6-3-7-16-26)32-29(30)20-24(21-33-32)28-18-10-11-19-31(28)35-25-13-4-2-5-14-25/h2-22H,1H3.
What are the key properties of 3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine has a molecular weight of 516.62 g/mol, XLogP of 8.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59812102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).