5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;tri(propan-2-yl)silane

C78H80N8O6S2Si — CID 158643340

IUPAC5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;tri(propan-2-yl)silane
SMILESC.C.CC(C)[SiH](C(C)C)C(C)C.c1ccc(SOOn2cc(-c3cn[nH]c3)c3cc(-c4ccc5c(c4)CCO5)cnc32)cc1.c1ccc(SOOn2cc(-c3cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)c3cc(-c4ccc5c(c4)CCO5)cnc32)cc1
InChIInChI=1S/C43H32N4O3S.C24H18N4O3S.C9H22Si.2CH4/c1-5-13-35(14-6-1)43(36-15-7-2-8-16-36,37-17-9-3-10-18-37)47-29-34(28-45-47)40-30-46(49-50-51-38-19-11-4-12-20-38)42-39(40)26-33(27-44-42)31-21-22-41-32(25-31)23-24-48-41;1-2-4-20(5-3-1)32-31-30-28-15-22(19-13-26-27-14-19)21-11-18(12-25-24(21)28)16-6-7-23-17(10-16)8-9-29-23;1-7(2)10(8(3)4)9(5)6;;/h1-22,25-30H,23-24H2;1-7,10-15H,8-9H2,(H,26,27);7-10H,1-6H3;2*1H4
InChIKeyIAQSVSZBWZZGEG-UHFFFAOYSA-N
MW1317.77 g/mol
LogP19.22
Rot. Bonds19

About 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;tri(propan-2-yl)silane

5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;tri(propan-2-yl)silane (PubChem CID 158643340) has the molecular formula C78H80N8O6S2Si and a molecular weight of 1317.77 g/mol. Its IUPAC name is 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;tri(propan-2-yl)silane.

Molecular Properties

Compound Name5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;tri(propan-2-yl)silane
PubChem CID158643340
Molecular FormulaC78H80N8O6S2Si
Molecular Weight1317.77 g/mol
Exact Mass1316.54
IUPAC Name5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;tri(propan-2-yl)silane
SMILESC.C.CC(C)[SiH](C(C)C)C(C)C.c1ccc(SOOn2cc(-c3cn[nH]c3)c3cc(-c4ccc5c(c4)CCO5)cnc32)cc1.c1ccc(SOOn2cc(-c3cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)c3cc(-c4ccc5c(c4)CCO5)cnc32)cc1
InChIInChI=1S/C43H32N4O3S.C24H18N4O3S.C9H22Si.2CH4/c1-5-13-35(14-6-1)43(36-15-7-2-8-16-36,37-17-9-3-10-18-37)47-29-34(28-45-47)40-30-46(49-50-51-38-19-11-4-12-20-38)42-39(40)26-33(27-44-42)31-21-22-41-32(25-31)23-24-48-41;1-2-4-20(5-3-1)32-31-30-28-15-22(19-13-26-27-14-19)21-11-18(12-25-24(21)28)16-6-7-23-17(10-16)8-9-29-23;1-7(2)10(8(3)4)9(5)6;;/h1-22,25-30H,23-24H2;1-7,10-15H,8-9H2,(H,26,27);7-10H,1-6H3;2*1H4
InChIKeyIAQSVSZBWZZGEG-UHFFFAOYSA-N
XLogP19.22
TPSA137.52 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001317.77
LogP ≤ 519.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;tri(propan-2-yl)silane with MolForge

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Related Compounds

1-(benzenesulfonyl)-5-methoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetaldehyde;tri(propan-2-yl)silane
CID 157813397
5-(2,3-Dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59812052
5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59812170
1-Benzenesulfonyl-5-(2,3-dihydro-benzofuran-5-yl)-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 67051389
1-Benzenesulfonyl-5-(2,3-dihydro-benzofuran-5-yl)-3-(1-trityl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 67051390
CID 91308418
CID 91308418
5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-[3-morpholin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]aniline;4-[1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine;4-[1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine
CID 157414944
sodium;5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-(2,3-dihydro-1-benzofuran-5-yl)-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methane;hydroxide
CID 157940070
5-(2,3-dihydro-1-benzofuran-5-yl)-1-methyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;tri(propan-2-yl)silane
CID 157998032
sodium;5-(2,3-dihydro-1-benzofuran-5-yl)-1-methyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-(2,3-dihydro-1-benzofuran-5-yl)-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide
CID 159537920
1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-[1-(benzenesulfonyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 160186952
N,N-dimethyl-4-[3-morpholin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]aniline;4-[1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine;bis(6-[1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-4-ium);4-[1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine
CID 160356252

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;tri(propan-2-yl)silane?
The IUPAC name of 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;tri(propan-2-yl)silane (CID 158643340) is 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;tri(propan-2-yl)silane.
What is the SMILES notation for 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;tri(propan-2-yl)silane?
The canonical SMILES for 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;tri(propan-2-yl)silane is C.C.CC(C)[SiH](C(C)C)C(C)C.c1ccc(SOOn2cc(-c3cn[nH]c3)c3cc(-c4ccc5c(c4)CCO5)cnc32)cc1.c1ccc(SOOn2cc(-c3cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)c3cc(-c4ccc5c(c4)CCO5)cnc32)cc1.
What is the InChIKey of 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;tri(propan-2-yl)silane?
The InChIKey is IAQSVSZBWZZGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N4O3S.C24H18N4O3S.C9H22Si.2CH4/c1-5-13-35(14-6-1)43(36-15-7-2-8-16-36,37-17-9-3-10-18-37)47-29-34(28-45-47)40-30-46(49-50-51-38-19-11-4-12-20-38)42-39(40)26-33(27-44-42)31-21-22-41-32(25-31)23-24-48-41;1-2-4-20(5-3-1)32-31-30-28-15-22(19-13-26-27-14-19)21-11-18(12-25-24(21)28)16-6-7-23-17(10-16)8-9-29-23;1-7(2)10(8(3)4)9(5)6;;/h1-22,25-30H,23-24H2;1-7,10-15H,8-9H2,(H,26,27);7-10H,1-6H3;2*1H4.
What are the key properties of 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;tri(propan-2-yl)silane?
5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;tri(propan-2-yl)silane has a molecular weight of 1317.77 g/mol, XLogP of 19.22, 19 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;tri(propan-2-yl)silane is sourced from PubChem (CID 158643340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).