CID 158746701

C46H52BBrN8O6PdS2 — CID 158746701

IUPAC—
SMILESC.C.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCCC4)cc23)cn1.O.O.[B]C1=CCCC1.[Pd]
InChIInChI=1S/C22H20N4O2S.C17H13BrN4O2S.C5H7B.2CH4.2H2O.Pd/c1-25-14-18(13-24-25)21-15-26(29(27,28)19-9-3-2-4-10-19)22-20(21)11-17(12-23-22)16-7-5-6-8-16;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;6-5-3-1-2-4-5;;;;;/h2-4,7,9-15H,5-6,8H2,1H3;2-11H,1H3;3H,1-2,4H2;2*1H4;2*1H2;
InChIKeyYOODSHLODKEEMY-UHFFFAOYSA-N
MW1074.24 g/mol
LogP8.52
Rot. Bonds7

About CID 158746701

CID 158746701 (PubChem CID 158746701) has the molecular formula C46H52BBrN8O6PdS2 and a molecular weight of 1074.24 g/mol.

Molecular Properties

Compound NameCID 158746701
PubChem CID158746701
Molecular FormulaC46H52BBrN8O6PdS2
Molecular Weight1074.24 g/mol
Exact Mass1072.18
IUPAC Name—
SMILESC.C.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCCC4)cc23)cn1.O.O.[B]C1=CCCC1.[Pd]
InChIInChI=1S/C22H20N4O2S.C17H13BrN4O2S.C5H7B.2CH4.2H2O.Pd/c1-25-14-18(13-24-25)21-15-26(29(27,28)19-9-3-2-4-10-19)22-20(21)11-17(12-23-22)16-7-5-6-8-16;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;6-5-3-1-2-4-5;;;;;/h2-4,7,9-15H,5-6,8H2,1H3;2-11H,1H3;3H,1-2,4H2;2*1H4;2*1H2;
InChIKeyYOODSHLODKEEMY-UHFFFAOYSA-N
XLogP8.52
TPSA202.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.24
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

CID 158253810
CID 158253810
1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium
CID 158931819
1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(3,3,5-trimethylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine
CID 59238688
1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 10416758
1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[(4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]pyrrolo[2,3-b]pyridine
CID 59238823
5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 141325151
4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157412422
5-(benzenesulfonyl)-2-(cyclohexen-1-yl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;5-(benzenesulfonyl)-2-cyclohexyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;methane
CID 159084633
3-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile
CID 174832837
5-[4-(azetidin-1-yl)cyclohexyl]-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238703
4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-propan-2-ylcyclohexan-1-amine
CID 68971600
1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238617

Frequently Asked Questions

What is the IUPAC name of CID 158746701?
The IUPAC name of CID 158746701 (CID 158746701) is not available.
What is the SMILES notation for CID 158746701?
The canonical SMILES for CID 158746701 is C.C.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCCC4)cc23)cn1.O.O.[B]C1=CCCC1.[Pd].
What is the InChIKey of CID 158746701?
The InChIKey is YOODSHLODKEEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S.C17H13BrN4O2S.C5H7B.2CH4.2H2O.Pd/c1-25-14-18(13-24-25)21-15-26(29(27,28)19-9-3-2-4-10-19)22-20(21)11-17(12-23-22)16-7-5-6-8-16;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;6-5-3-1-2-4-5;;;;;/h2-4,7,9-15H,5-6,8H2,1H3;2-11H,1H3;3H,1-2,4H2;2*1H4;2*1H2;.
What are the key properties of CID 158746701?
CID 158746701 has a molecular weight of 1074.24 g/mol, XLogP of 8.52, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158746701 is sourced from PubChem (CID 158746701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).