1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-phenylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine;methane;palladium;4,4,5,5-tetramethyl-2-(4-phenylcyclohexen-1-yl)-1,3,2-dioxaborolane

C67H76BBrN8O6PdS2 — CID 158063384

IUPAC1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-phenylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine;methane;palladium;4,4,5,5-tetramethyl-2-(4-phenylcyclohexen-1-yl)-1,3,2-dioxaborolane
SMILESC.C.C.CC1(C)OB(C2=CCC(c3ccccc3)CC2)OC1(C)C.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCC(c5ccccc5)CC4)cc23)cn1.[Pd]
InChIInChI=1S/C29H26N4O2S.C18H25BO2.C17H13BrN4O2S.3CH4.Pd/c1-32-19-25(18-31-32)28-20-33(36(34,35)26-10-6-3-7-11-26)29-27(28)16-24(17-30-29)23-14-12-22(13-15-23)21-8-4-2-5-9-21;1-17(2)18(3,4)21-19(20-17)16-12-10-15(11-13-16)14-8-6-5-7-9-14;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;;;;/h2-11,14,16-20,22H,12-13,15H2,1H3;5-9,12,15H,10-11,13H2,1-4H3;2-11H,1H3;3*1H4;
InChIKeyFKXSXGIHDCLCKL-UHFFFAOYSA-N
MW1350.66 g/mol
LogP15.88
Rot. Bonds10

About 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-phenylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine;methane;palladium;4,4,5,5-tetramethyl-2-(4-phenylcyclohexen-1-yl)-1,3,2-dioxaborolane

1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-phenylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine;methane;palladium;4,4,5,5-tetramethyl-2-(4-phenylcyclohexen-1-yl)-1,3,2-dioxaborolane (PubChem CID 158063384) has the molecular formula C67H76BBrN8O6PdS2 and a molecular weight of 1350.66 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-phenylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine;methane;palladium;4,4,5,5-tetramethyl-2-(4-phenylcyclohexen-1-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-phenylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine;methane;palladium;4,4,5,5-tetramethyl-2-(4-phenylcyclohexen-1-yl)-1,3,2-dioxaborolane
PubChem CID158063384
Molecular FormulaC67H76BBrN8O6PdS2
Molecular Weight1350.66 g/mol
Exact Mass1348.36
IUPAC Name1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-phenylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine;methane;palladium;4,4,5,5-tetramethyl-2-(4-phenylcyclohexen-1-yl)-1,3,2-dioxaborolane
SMILESC.C.C.CC1(C)OB(C2=CCC(c3ccccc3)CC2)OC1(C)C.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCC(c5ccccc5)CC4)cc23)cn1.[Pd]
InChIInChI=1S/C29H26N4O2S.C18H25BO2.C17H13BrN4O2S.3CH4.Pd/c1-32-19-25(18-31-32)28-20-33(36(34,35)26-10-6-3-7-11-26)29-27(28)16-24(17-30-29)23-14-12-22(13-15-23)21-8-4-2-5-9-21;1-17(2)18(3,4)21-19(20-17)16-12-10-15(11-13-16)14-8-6-5-7-9-14;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;;;;/h2-11,14,16-20,22H,12-13,15H2,1H3;5-9,12,15H,10-11,13H2,1-4H3;2-11H,1H3;3*1H4;
InChIKeyFKXSXGIHDCLCKL-UHFFFAOYSA-N
XLogP15.88
TPSA158.02 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001350.66
LogP ≤ 515.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-phenylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine;methane;palladium;4,4,5,5-tetramethyl-2-(4-phenylcyclohexen-1-yl)-1,3,2-dioxaborolane with MolForge

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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)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
CID 158576336
CID 160360811
CID 160360811
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
1-benzenesulfonyl-5-(1-methyl-1H-pyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 57502413
1-(Benzenesulfonyl)-3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 68016869
5-bromo-3-(1-phenethyl-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 90030606
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
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
1-(Benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1,4-dioxaspiro[4.4]non-8-ene;palladium
CID 157189582
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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-phenylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine;methane;palladium;4,4,5,5-tetramethyl-2-(4-phenylcyclohexen-1-yl)-1,3,2-dioxaborolane?
The IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-phenylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine;methane;palladium;4,4,5,5-tetramethyl-2-(4-phenylcyclohexen-1-yl)-1,3,2-dioxaborolane (CID 158063384) is 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-phenylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine;methane;palladium;4,4,5,5-tetramethyl-2-(4-phenylcyclohexen-1-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-phenylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine;methane;palladium;4,4,5,5-tetramethyl-2-(4-phenylcyclohexen-1-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-phenylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine;methane;palladium;4,4,5,5-tetramethyl-2-(4-phenylcyclohexen-1-yl)-1,3,2-dioxaborolane is C.C.C.CC1(C)OB(C2=CCC(c3ccccc3)CC2)OC1(C)C.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCC(c5ccccc5)CC4)cc23)cn1.[Pd].
What is the InChIKey of 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-phenylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine;methane;palladium;4,4,5,5-tetramethyl-2-(4-phenylcyclohexen-1-yl)-1,3,2-dioxaborolane?
The InChIKey is FKXSXGIHDCLCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2S.C18H25BO2.C17H13BrN4O2S.3CH4.Pd/c1-32-19-25(18-31-32)28-20-33(36(34,35)26-10-6-3-7-11-26)29-27(28)16-24(17-30-29)23-14-12-22(13-15-23)21-8-4-2-5-9-21;1-17(2)18(3,4)21-19(20-17)16-12-10-15(11-13-16)14-8-6-5-7-9-14;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;;;;/h2-11,14,16-20,22H,12-13,15H2,1H3;5-9,12,15H,10-11,13H2,1-4H3;2-11H,1H3;3*1H4;.
What are the key properties of 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-phenylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine;methane;palladium;4,4,5,5-tetramethyl-2-(4-phenylcyclohexen-1-yl)-1,3,2-dioxaborolane?
1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-phenylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine;methane;palladium;4,4,5,5-tetramethyl-2-(4-phenylcyclohexen-1-yl)-1,3,2-dioxaborolane has a molecular weight of 1350.66 g/mol, XLogP of 15.88, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-phenylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine;methane;palladium;4,4,5,5-tetramethyl-2-(4-phenylcyclohexen-1-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158063384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).