3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid

C158H110N10O19S5 — CID 159990616

About 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid

3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid (PubChem CID 159990616) has the molecular formula C158H110N10O19S5 and a molecular weight of 2613.00 g/mol. Its IUPAC name is 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid
• PubChem CID: 159990616
• Molecular Formula: C158H110N10O19S5
• Molecular Weight: 2613.00 g/mol
• Exact Mass: 2610.66
• IUPAC Name: 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.O=C(O)c1cccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1.c1ccc(OCc2ccccc2-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4)cc23)cc1.c1ccc(Oc2ccc(-c3cn(OOSc4ccccc4)c4ncc(-c5ccccc5)cc34)cc2)cc1.c1ccc(SOOn2cc(-c3cccc4c3oc3ccccc34)c3cc(-c4ccccc4)cnc32)cc1
• InChI: InChI=1S/2C32H22N2O5S.C32H24N2O3S.C31H20N2O3S.C31H22N2O3S/c35-32(36)23-11-9-10-22(18-23)29-21-34(38-39-40-26-14-5-2-6-15-26)31-28(29)19-24(20-33-31)27-16-7-8-17-30(27)37-25-12-3-1-4-13-25;35-32(36)23-17-15-22(16-18-23)29-21-34(38-39-40-26-11-5-2-6-12-26)31-28(29)19-24(20-33-31)27-13-7-8-14-30(27)37-25-9-3-1-4-10-25;1-4-12-24(13-5-1)26-20-30-31(29-19-11-10-14-25(29)23-35-27-15-6-2-7-16-27)22-34(32(30)33-21-26)36-37-38-28-17-8-3-9-18-28;1-3-10-21(11-4-1)22-18-27-28(26-16-9-15-25-24-14-7-8-17-29(24)34-30(25)26)20-33(31(27)32-19-22)35-36-37-23-12-5-2-6-13-23;1-4-10-23(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/h2*1-21H,(H,35,36);1-22H,23H2;1-20H;1-22H
• InChIKey: OGXBDVBHEHYVQY-UHFFFAOYSA-N
• XLogP: 40.44
• TPSA: 306.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 41
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2613.00
LogP ≤ 5	40.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

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'}

Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid?

The IUPAC name of 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid (CID 159990616) is 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid.

What is the SMILES notation for 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid?

The canonical SMILES for 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid is O=C(O)c1ccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.O=C(O)c1cccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1.c1ccc(OCc2ccccc2-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4)cc23)cc1.c1ccc(Oc2ccc(-c3cn(OOSc4ccccc4)c4ncc(-c5ccccc5)cc34)cc2)cc1.c1ccc(SOOn2cc(-c3cccc4c3oc3ccccc34)c3cc(-c4ccccc4)cnc32)cc1.

What is the InChIKey of 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid?

The InChIKey is OGXBDVBHEHYVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H22N2O5S.C32H24N2O3S.C31H20N2O3S.C31H22N2O3S/c35-32(36)23-11-9-10-22(18-23)29-21-34(38-39-40-26-14-5-2-6-15-26)31-28(29)19-24(20-33-31)27-16-7-8-17-30(27)37-25-12-3-1-4-13-25;35-32(36)23-17-15-22(16-18-23)29-21-34(38-39-40-26-11-5-2-6-12-26)31-28(29)19-24(20-33-31)27-13-7-8-14-30(27)37-25-9-3-1-4-10-25;1-4-12-24(13-5-1)26-20-30-31(29-19-11-10-14-25(29)23-35-27-15-6-2-7-16-27)22-34(32(30)33-21-26)36-37-38-28-17-8-3-9-18-28;1-3-10-21(11-4-1)22-18-27-28(26-16-9-15-25-24-14-7-8-17-29(24)34-30(25)26)20-33(31(27)32-19-22)35-36-37-23-12-5-2-6-13-23;1-4-10-23(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/h2*1-21H,(H,35,36);1-22H,23H2;1-20H;1-22H.

What are the key properties of 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid?

3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid has a molecular weight of 2613.00 g/mol, XLogP of 40.44, 41 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 159990616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).