5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;[3-[3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]pyrrol-1-yl]-tri(propan-2-yl)silane;methane;[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid

C62H80BBrN6O8S2Si2 — CID 158702537

About 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;[3-[3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]pyrrol-1-yl]-tri(propan-2-yl)silane;methane;[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid

5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;[3-[3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]pyrrol-1-yl]-tri(propan-2-yl)silane;methane;[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid (PubChem CID 158702537) has the molecular formula C62H80BBrN6O8S2Si2 and a molecular weight of 1248.38 g/mol. Its IUPAC name is 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;[3-[3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]pyrrol-1-yl]-tri(propan-2-yl)silane;methane;[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid.

Molecular Properties

• Compound Name: 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;[3-[3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]pyrrol-1-yl]-tri(propan-2-yl)silane;methane;[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid
• PubChem CID: 158702537
• Molecular Formula: C62H80BBrN6O8S2Si2
• Molecular Weight: 1248.38 g/mol
• Exact Mass: 1246.43
• IUPAC Name: 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;[3-[3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]pyrrol-1-yl]-tri(propan-2-yl)silane;methane;[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid
• SMILES: Brc1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1.C.C.CC(C)[Si](C(C)C)(C(C)C)n1ccc(-c2cnc3c(c2)c(-c2ccoc2)cn3OOSc2ccccc2)c1.CC(C)[Si](C(C)C)(C(C)C)n1ccc(B(O)O)c1
• InChI: InChI=1S/C30H35N3O3SSi.C17H11BrN2O3S.C13H26BNO2Si.2CH4/c1-21(2)38(22(3)4,23(5)6)32-14-12-24(18-32)26-16-28-29(25-13-15-34-20-25)19-33(30(28)31-17-26)35-36-37-27-10-8-7-9-11-27;18-13-8-15-16(12-6-7-21-11-12)10-20(17(15)19-9-13)22-23-24-14-4-2-1-3-5-14;1-10(2)18(11(3)4,12(5)6)15-8-7-13(9-15)14(16)17;;/h7-23H,1-6H3;1-11H;7-12,16-17H,1-6H3;2*1H4
• InChIKey: IHSKESBJRJOAPW-UHFFFAOYSA-N
• XLogP: 17.45
• TPSA: 149.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.38
LogP ≤ 5	17.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;[3-[3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]pyrrol-1-yl]-tri(propan-2-yl)silane;methane;[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid?

The IUPAC name of 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;[3-[3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]pyrrol-1-yl]-tri(propan-2-yl)silane;methane;[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid (CID 158702537) is 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;[3-[3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]pyrrol-1-yl]-tri(propan-2-yl)silane;methane;[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid.

What is the SMILES notation for 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;[3-[3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]pyrrol-1-yl]-tri(propan-2-yl)silane;methane;[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid?

The canonical SMILES for 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;[3-[3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]pyrrol-1-yl]-tri(propan-2-yl)silane;methane;[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid is Brc1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1.C.C.CC(C)[Si](C(C)C)(C(C)C)n1ccc(-c2cnc3c(c2)c(-c2ccoc2)cn3OOSc2ccccc2)c1.CC(C)[Si](C(C)C)(C(C)C)n1ccc(B(O)O)c1.

What is the InChIKey of 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;[3-[3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]pyrrol-1-yl]-tri(propan-2-yl)silane;methane;[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid?

The InChIKey is IHSKESBJRJOAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3SSi.C17H11BrN2O3S.C13H26BNO2Si.2CH4/c1-21(2)38(22(3)4,23(5)6)32-14-12-24(18-32)26-16-28-29(25-13-15-34-20-25)19-33(30(28)31-17-26)35-36-37-27-10-8-7-9-11-27;18-13-8-15-16(12-6-7-21-11-12)10-20(17(15)19-9-13)22-23-24-14-4-2-1-3-5-14;1-10(2)18(11(3)4,12(5)6)15-8-7-13(9-15)14(16)17;;/h7-23H,1-6H3;1-11H;7-12,16-17H,1-6H3;2*1H4.

What are the key properties of 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;[3-[3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]pyrrol-1-yl]-tri(propan-2-yl)silane;methane;[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid?

5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;[3-[3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]pyrrol-1-yl]-tri(propan-2-yl)silane;methane;[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid has a molecular weight of 1248.38 g/mol, XLogP of 17.45, 20 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;[3-[3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]pyrrol-1-yl]-tri(propan-2-yl)silane;methane;[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid is sourced from PubChem (CID 158702537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).