2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;palladium;trimethyl-[2-[[4-(1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;tetrakis(triphenylphosphane);[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid

About 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;palladium;trimethyl-[2-[[4-(1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;tetrakis(triphenylphosphane);[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid

2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;palladium;trimethyl-[2-[[4-(1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;tetrakis(triphenylphosphane);[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid (PubChem CID 157150014) has the molecular formula C113H126BClN8O4P4PdSi3 and a molecular weight of 2021.14 g/mol. Its IUPAC name is 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;palladium;trimethyl-[2-[[4-(1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;tetrakis(triphenylphosphane);[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid.

Molecular Properties

Compound Name	2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;palladium;trimethyl-[2-[[4-(1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;tetrakis(triphenylphosphane);[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid
PubChem CID	157150014
Molecular Formula	C113H126BClN8O4P4PdSi3
Molecular Weight	2021.14 g/mol
Exact Mass	2018.70
IUPAC Name	2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;palladium;trimethyl-[2-[[4-(1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;tetrakis(triphenylphosphane);[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid
SMILES	CC(C)[Si](C(C)C)(C(C)C)n1ccc(B(O)O)c1.C[Si](C)(C)CCOCn1ccc2c(-c3cc[nH]c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(Cl)ncnc21.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChI	InChI=1S/4C18H15P.C16H22N4OSi.C13H26BNO2Si.C12H18ClN3OSi.Pd/c41-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-22(2,3)9-8-21-12-20-7-5-14-15(13-4-6-17-10-13)18-11-19-16(14)20;1-10(2)18(11(3)4,12(5)6)15-8-7-13(9-15)14(16)17;1-18(2,3)7-6-17-9-16-5-4-10-11(13)14-8-15-12(10)16;/h41-15H;4-7,10-11,17H,8-9,12H2,1-3H3;7-12,16-17H,1-6H3;4-5,8H,6-7,9H2,1-3H3;
InChIKey	ALDKZMXHMCFLCF-UHFFFAOYSA-N
XLogP	23.10
TPSA	141.06 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	28
Heavy Atoms	135
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2021.14
LogP ≤ 5	23.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;palladium;trimethyl-[2-[[4-(1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;tetrakis(triphenylphosphane);[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid?

The IUPAC name of 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;palladium;trimethyl-[2-[[4-(1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;tetrakis(triphenylphosphane);[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid (CID 157150014) is 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;palladium;trimethyl-[2-[[4-(1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;tetrakis(triphenylphosphane);[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid.

What is the SMILES notation for 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;palladium;trimethyl-[2-[[4-(1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;tetrakis(triphenylphosphane);[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid?

The canonical SMILES for 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;palladium;trimethyl-[2-[[4-(1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;tetrakis(triphenylphosphane);[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid is CC(C)[Si](C(C)C)(C(C)C)n1ccc(B(O)O)c1.C[Si](C)(C)CCOCn1ccc2c(-c3cc[nH]c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(Cl)ncnc21.[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 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;palladium;trimethyl-[2-[[4-(1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;tetrakis(triphenylphosphane);[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid?

The InChIKey is ALDKZMXHMCFLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C16H22N4OSi.C13H26BNO2Si.C12H18ClN3OSi.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-22(2,3)9-8-21-12-20-7-5-14-15(13-4-6-17-10-13)18-11-19-16(14)20;1-10(2)18(11(3)4,12(5)6)15-8-7-13(9-15)14(16)17;1-18(2,3)7-6-17-9-16-5-4-10-11(13)14-8-15-12(10)16;/h4*1-15H;4-7,10-11,17H,8-9,12H2,1-3H3;7-12,16-17H,1-6H3;4-5,8H,6-7,9H2,1-3H3;.

What are the key properties of 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;palladium;trimethyl-[2-[[4-(1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;tetrakis(triphenylphosphane);[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid?

Where does this data come from?

All data for 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;palladium;trimethyl-[2-[[4-(1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;tetrakis(triphenylphosphane);[1-tri(propan-2-yl)silylpyrrol-3-yl]boronic acid is sourced from PubChem (CID 157150014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).