adamantan-2-ide;5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;bromozinc(1+);methane;palladium;tetrakis(triphenylphosphane)

C128H124Br2N8O4P4PdS2Zn — CID 157078846

IUPACadamantan-2-ide;5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;bromozinc(1+);methane;palladium;tetrakis(triphenylphosphane)
SMILESC.C.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4C5CC6CC(C5)CC4C6)cc23)cn1.[CH-]1C2CC3CC1CC(C2)C3.[Pd].[Zn+]Br.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H28N4O2S.4C18H15P.C17H13BrN4O2S.C10H15.2CH4.BrH.Pd.Zn/c1-30-15-22(14-29-30)25-16-31(34(32,33)23-5-3-2-4-6-23)27-24(25)12-21(13-28-27)26-19-8-17-7-18(10-19)11-20(26)9-17;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-21-10-12(8-20-21)16-11-22(17-15(16)7-13(18)9-19-17)25(23,24)14-5-3-2-4-6-14;1-7-2-9-4-8(1)5-10(3-7)6-9;;;;;/h2-6,12-20,26H,7-11H2,1H3;4*1-15H;2-11H,1H3;1,7-10H,2-6H2;2*1H4;1H;;/q;;;;;;-1;;;;;+2/p-1
InChIKeyADHFTQHYAQWPMS-UHFFFAOYSA-M
MW2358.10 g/mol
LogP27.19
Rot. Bonds19

About adamantan-2-ide;5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;bromozinc(1+);methane;palladium;tetrakis(triphenylphosphane)

adamantan-2-ide;5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;bromozinc(1+);methane;palladium;tetrakis(triphenylphosphane) (PubChem CID 157078846) has the molecular formula C128H124Br2N8O4P4PdS2Zn and a molecular weight of 2358.10 g/mol. Its IUPAC name is adamantan-2-ide;5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;bromozinc(1+);methane;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Nameadamantan-2-ide;5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;bromozinc(1+);methane;palladium;tetrakis(triphenylphosphane)
PubChem CID157078846
Molecular FormulaC128H124Br2N8O4P4PdS2Zn
Molecular Weight2358.10 g/mol
Exact Mass2352.48
IUPAC Nameadamantan-2-ide;5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;bromozinc(1+);methane;palladium;tetrakis(triphenylphosphane)
SMILESC.C.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4C5CC6CC(C5)CC4C6)cc23)cn1.[CH-]1C2CC3CC1CC(C2)C3.[Pd].[Zn+]Br.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H28N4O2S.4C18H15P.C17H13BrN4O2S.C10H15.2CH4.BrH.Pd.Zn/c1-30-15-22(14-29-30)25-16-31(34(32,33)23-5-3-2-4-6-23)27-24(25)12-21(13-28-27)26-19-8-17-7-18(10-19)11-20(26)9-17;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-21-10-12(8-20-21)16-11-22(17-15(16)7-13(18)9-19-17)25(23,24)14-5-3-2-4-6-14;1-7-2-9-4-8(1)5-10(3-7)6-9;;;;;/h2-6,12-20,26H,7-11H2,1H3;4*1-15H;2-11H,1H3;1,7-10H,2-6H2;2*1H4;1H;;/q;;;;;;-1;;;;;+2/p-1
InChIKeyADHFTQHYAQWPMS-UHFFFAOYSA-M
XLogP27.19
TPSA139.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002358.10
LogP ≤ 527.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(Benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)pyrazole
CID 157334461
1-(Benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine
CID 10392592
1-Benzenesulfonyl-5-bromo-3-(1-trityl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 10416758
5-(2-Adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238843
5-bromo-3-(1-phenethyl-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 90030606
1-(Benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;triphenylphosphane
CID 90854393
1-(Benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;triphenylphosphane
CID 90992313
1-(Benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(cyclopenten-1-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;ditert-butyl-(2-phenylphenyl)phosphane;methylidenecyclopentane
CID 157088112
sodium;1-(benzenesulfonyl)-5-benzyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-benzyl-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide
CID 157208973
1-(Benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157235550
CID 157432010
CID 157432010
5-Bromo-3-iodo-1-methylpyrrolo[2,3-b]pyridine;5-bromo-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;dichloropalladium;bis(triphenylphosphane);(1-tritylpyrazol-4-yl)boronic acid
CID 157516900

Frequently Asked Questions

What is the IUPAC name of adamantan-2-ide;5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;bromozinc(1+);methane;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of adamantan-2-ide;5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;bromozinc(1+);methane;palladium;tetrakis(triphenylphosphane) (CID 157078846) is adamantan-2-ide;5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;bromozinc(1+);methane;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for adamantan-2-ide;5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;bromozinc(1+);methane;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for adamantan-2-ide;5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;bromozinc(1+);methane;palladium;tetrakis(triphenylphosphane) is C.C.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4C5CC6CC(C5)CC4C6)cc23)cn1.[CH-]1C2CC3CC1CC(C2)C3.[Pd].[Zn+]Br.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of adamantan-2-ide;5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;bromozinc(1+);methane;palladium;tetrakis(triphenylphosphane)?
The InChIKey is ADHFTQHYAQWPMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28N4O2S.4C18H15P.C17H13BrN4O2S.C10H15.2CH4.BrH.Pd.Zn/c1-30-15-22(14-29-30)25-16-31(34(32,33)23-5-3-2-4-6-23)27-24(25)12-21(13-28-27)26-19-8-17-7-18(10-19)11-20(26)9-17;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-21-10-12(8-20-21)16-11-22(17-15(16)7-13(18)9-19-17)25(23,24)14-5-3-2-4-6-14;1-7-2-9-4-8(1)5-10(3-7)6-9;;;;;/h2-6,12-20,26H,7-11H2,1H3;4*1-15H;2-11H,1H3;1,7-10H,2-6H2;2*1H4;1H;;/q;;;;;;-1;;;;;+2/p-1.
What are the key properties of adamantan-2-ide;5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;bromozinc(1+);methane;palladium;tetrakis(triphenylphosphane)?
adamantan-2-ide;5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;bromozinc(1+);methane;palladium;tetrakis(triphenylphosphane) has a molecular weight of 2358.10 g/mol, XLogP of 27.19, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for adamantan-2-ide;5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;bromozinc(1+);methane;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 157078846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).