1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-[(5-fluoro-4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-fluoro-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;palladium;tetrakis(triphenylphosphane)

C114H122BF2IN8O5P4PdSi2 — CID 159685487

IUPAC1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-[(5-fluoro-4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-fluoro-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;palladium;tetrakis(triphenylphosphane)
SMILESCCOC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)c(F)cnc21.C[Si](C)(C)CCOCn1ccc2c(I)c(F)cnc21.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C16H21FN4OSi.C13H23BN2O3.C13H18FIN2OSi.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-23(2,3)7-6-22-11-21-5-4-13-15(12-8-19-20-9-12)14(17)10-18-16(13)21;1-7-17-10(2)16-9-11(8-15-16)14-18-12(3,4)13(5,6)19-14;1-19(2,3)7-6-18-9-17-5-4-10-12(15)11(14)8-16-13(10)17;/h4*1-15H;4-5,8-10H,6-7,11H2,1-3H3,(H,19,20);8-10H,7H2,1-6H3;4-5,8H,6-7,9H2,1-3H3;
InChIKeyMVSXZSSQTAVZOS-UHFFFAOYSA-N
MW2146.48 g/mol
LogP23.48
Rot. Bonds27

About 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-[(5-fluoro-4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-fluoro-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;palladium;tetrakis(triphenylphosphane)

1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-[(5-fluoro-4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-fluoro-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;palladium;tetrakis(triphenylphosphane) (PubChem CID 159685487) has the molecular formula C114H122BF2IN8O5P4PdSi2 and a molecular weight of 2146.48 g/mol. Its IUPAC name is 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-[(5-fluoro-4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-fluoro-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-[(5-fluoro-4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-fluoro-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;palladium;tetrakis(triphenylphosphane)
PubChem CID159685487
Molecular FormulaC114H122BF2IN8O5P4PdSi2
Molecular Weight2146.48 g/mol
Exact Mass2144.62
IUPAC Name1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-[(5-fluoro-4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-fluoro-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;palladium;tetrakis(triphenylphosphane)
SMILESCCOC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)c(F)cnc21.C[Si](C)(C)CCOCn1ccc2c(I)c(F)cnc21.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C16H21FN4OSi.C13H23BN2O3.C13H18FIN2OSi.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-23(2,3)7-6-22-11-21-5-4-13-15(12-8-19-20-9-12)14(17)10-18-16(13)21;1-7-17-10(2)16-9-11(8-15-16)14-18-12(3,4)13(5,6)19-14;1-19(2,3)7-6-18-9-17-5-4-10-12(15)11(14)8-16-13(10)17;/h4*1-15H;4-5,8-10H,6-7,11H2,1-3H3,(H,19,20);8-10H,7H2,1-6H3;4-5,8H,6-7,9H2,1-3H3;
InChIKeyMVSXZSSQTAVZOS-UHFFFAOYSA-N
XLogP23.48
TPSA128.29 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002146.48
LogP ≤ 523.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-[(5-fluoro-4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-fluoro-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-[(5-fluoro-4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-fluoro-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;palladium;tetrakis(triphenylphosphane) (CID 159685487) is 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-[(5-fluoro-4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-fluoro-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-[(5-fluoro-4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-fluoro-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-[(5-fluoro-4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-fluoro-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;palladium;tetrakis(triphenylphosphane) is CCOC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)c(F)cnc21.C[Si](C)(C)CCOCn1ccc2c(I)c(F)cnc21.[Pd].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 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-[(5-fluoro-4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-fluoro-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;palladium;tetrakis(triphenylphosphane)?
The InChIKey is MVSXZSSQTAVZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C16H21FN4OSi.C13H23BN2O3.C13H18FIN2OSi.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-23(2,3)7-6-22-11-21-5-4-13-15(12-8-19-20-9-12)14(17)10-18-16(13)21;1-7-17-10(2)16-9-11(8-15-16)14-18-12(3,4)13(5,6)19-14;1-19(2,3)7-6-18-9-17-5-4-10-12(15)11(14)8-16-13(10)17;/h4*1-15H;4-5,8-10H,6-7,11H2,1-3H3,(H,19,20);8-10H,7H2,1-6H3;4-5,8H,6-7,9H2,1-3H3;.
What are the key properties of 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-[(5-fluoro-4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-fluoro-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;palladium;tetrakis(triphenylphosphane)?
1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-[(5-fluoro-4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-fluoro-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;palladium;tetrakis(triphenylphosphane) has a molecular weight of 2146.48 g/mol, XLogP of 23.48, 27 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-[(5-fluoro-4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[5-fluoro-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 159685487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).