N,N-diethylbenzamide;[2-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-2-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzamide;palladium;tetrakis(triphenylphosphane)

C124H130BN9O6P4Pd — CID 158476569

About N,N-diethylbenzamide;[2-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-2-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzamide;palladium;tetrakis(triphenylphosphane)

N,N-diethylbenzamide;[2-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-2-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzamide;palladium;tetrakis(triphenylphosphane) (PubChem CID 158476569) has the molecular formula C124H130BN9O6P4Pd and a molecular weight of 2083.59 g/mol. Its IUPAC name is N,N-diethylbenzamide;[2-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-2-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzamide;palladium;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: N,N-diethylbenzamide;[2-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-2-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzamide;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 158476569
• Molecular Formula: C124H130BN9O6P4Pd
• Molecular Weight: 2083.59 g/mol
• Exact Mass: 2081.82
• IUPAC Name: N,N-diethylbenzamide;[2-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-2-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzamide;palladium;tetrakis(triphenylphosphane)
• SMILES: CCN(CC)C(=O)c1ccccc1.CCN(CC)C(=O)c1ccccc1B(O)O.CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccc3C(=O)N(CC)CC)cc2)c2ncn(C(C)C)c2n1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C30H39N7O2.4C18H15P.C11H16BNO3.C11H15NO.Pd/c1-6-23(18-38)33-30-34-27(26-28(35-30)37(19-32-26)20(4)5)31-17-21-13-15-22(16-14-21)24-11-9-10-12-25(24)29(39)36(7-2)8-3;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-13(4-2)11(14)9-7-5-6-8-10(9)12(15)16;1-3-12(4-2)11(13)10-8-6-5-7-9-10;/h9-16,19-20,23,38H,6-8,17-18H2,1-5H3,(H2,31,33,34,35);4*1-15H;5-8,15-16H,3-4H2,1-2H3;5-9H,3-4H2,1-2H3;/t23-;;;;;;;/m1......./s1
• InChIKey: HGZZABFEGCVAGP-ABPABJMNSA-N
• XLogP: 21.14
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2083.59
LogP ≤ 5	21.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diethylbenzamide;[2-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-2-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzamide;palladium;tetrakis(triphenylphosphane)?

The IUPAC name of N,N-diethylbenzamide;[2-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-2-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzamide;palladium;tetrakis(triphenylphosphane) (CID 158476569) is N,N-diethylbenzamide;[2-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-2-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzamide;palladium;tetrakis(triphenylphosphane).

What is the SMILES notation for N,N-diethylbenzamide;[2-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-2-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzamide;palladium;tetrakis(triphenylphosphane)?

The canonical SMILES for N,N-diethylbenzamide;[2-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-2-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzamide;palladium;tetrakis(triphenylphosphane) is CCN(CC)C(=O)c1ccccc1.CCN(CC)C(=O)c1ccccc1B(O)O.CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccc3C(=O)N(CC)CC)cc2)c2ncn(C(C)C)c2n1.[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 N,N-diethylbenzamide;[2-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-2-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzamide;palladium;tetrakis(triphenylphosphane)?

The InChIKey is HGZZABFEGCVAGP-ABPABJMNSA-N. The full InChI is InChI=1S/C30H39N7O2.4C18H15P.C11H16BNO3.C11H15NO.Pd/c1-6-23(18-38)33-30-34-27(26-28(35-30)37(19-32-26)20(4)5)31-17-21-13-15-22(16-14-21)24-11-9-10-12-25(24)29(39)36(7-2)8-3;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-13(4-2)11(14)9-7-5-6-8-10(9)12(15)16;1-3-12(4-2)11(13)10-8-6-5-7-9-10;/h9-16,19-20,23,38H,6-8,17-18H2,1-5H3,(H2,31,33,34,35);4*1-15H;5-8,15-16H,3-4H2,1-2H3;5-9H,3-4H2,1-2H3;/t23-;;;;;;;/m1......./s1.

What are the key properties of N,N-diethylbenzamide;[2-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-2-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzamide;palladium;tetrakis(triphenylphosphane)?

N,N-diethylbenzamide;[2-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-2-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzamide;palladium;tetrakis(triphenylphosphane) has a molecular weight of 2083.59 g/mol, XLogP of 21.14, 31 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethylbenzamide;[2-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-2-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzamide;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158476569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).