zinc;9-bromo-3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-9-carbonitrile;methane;palladium;tetrakis(triphenylphosphane);dicyanide

C107H104BrN9P4PdZn — CID 159834963

About zinc;9-bromo-3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-9-carbonitrile;methane;palladium;tetrakis(triphenylphosphane);dicyanide

zinc;9-bromo-3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-9-carbonitrile;methane;palladium;tetrakis(triphenylphosphane);dicyanide (PubChem CID 159834963) has the molecular formula C107H104BrN9P4PdZn and a molecular weight of 1891.68 g/mol. Its IUPAC name is zinc;9-bromo-3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-9-carbonitrile;methane;palladium;tetrakis(triphenylphosphane);dicyanide.

Molecular Properties

• Compound Name: zinc;9-bromo-3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-9-carbonitrile;methane;palladium;tetrakis(triphenylphosphane);dicyanide
• PubChem CID: 159834963
• Molecular Formula: C107H104BrN9P4PdZn
• Molecular Weight: 1891.68 g/mol
• Exact Mass: 1887.49
• IUPAC Name: zinc;9-bromo-3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-9-carbonitrile;methane;palladium;tetrakis(triphenylphosphane);dicyanide
• SMILES: Brc1ccc2nc3n(c2c1)CCN(C1CCC1)CC3.C.C.N#Cc1ccc2nc3n(c2c1)CCN(C1CCC1)CC3.[C-]#N.[C-]#N.[Pd].[Zn+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/4C18H15P.C16H18N4.C15H18BrN3.2CN.2CH4.Pd.Zn/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-11-12-4-5-14-15(10-12)20-9-8-19(13-2-1-3-13)7-6-16(20)18-14;16-11-4-5-13-14(10-11)19-9-8-18(12-2-1-3-12)7-6-15(19)17-13;2*1-2;;;;/h4*1-15H;4-5,10,13H,1-3,6-9H2;4-5,10,12H,1-3,6-9H2;;;2*1H4;;/q;;;;;;2*-1;;;;+2
• InChIKey: JLBVPUJJZGZMFQ-UHFFFAOYSA-N
• XLogP: 20.77
• TPSA: 113.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1891.68
LogP ≤ 5	20.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc;9-bromo-3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-9-carbonitrile;methane;palladium;tetrakis(triphenylphosphane);dicyanide?

The IUPAC name of zinc;9-bromo-3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-9-carbonitrile;methane;palladium;tetrakis(triphenylphosphane);dicyanide (CID 159834963) is zinc;9-bromo-3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-9-carbonitrile;methane;palladium;tetrakis(triphenylphosphane);dicyanide.

What is the SMILES notation for zinc;9-bromo-3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-9-carbonitrile;methane;palladium;tetrakis(triphenylphosphane);dicyanide?

The canonical SMILES for zinc;9-bromo-3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-9-carbonitrile;methane;palladium;tetrakis(triphenylphosphane);dicyanide is Brc1ccc2nc3n(c2c1)CCN(C1CCC1)CC3.C.C.N#Cc1ccc2nc3n(c2c1)CCN(C1CCC1)CC3.[C-]#N.[C-]#N.[Pd].[Zn+2].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 zinc;9-bromo-3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-9-carbonitrile;methane;palladium;tetrakis(triphenylphosphane);dicyanide?

The InChIKey is JLBVPUJJZGZMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C16H18N4.C15H18BrN3.2CN.2CH4.Pd.Zn/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-11-12-4-5-14-15(10-12)20-9-8-19(13-2-1-3-13)7-6-16(20)18-14;16-11-4-5-13-14(10-11)19-9-8-18(12-2-1-3-12)7-6-15(19)17-13;2*1-2;;;;/h4*1-15H;4-5,10,13H,1-3,6-9H2;4-5,10,12H,1-3,6-9H2;;;2*1H4;;/q;;;;;;2*-1;;;;+2.

What are the key properties of zinc;9-bromo-3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-9-carbonitrile;methane;palladium;tetrakis(triphenylphosphane);dicyanide?

zinc;9-bromo-3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-9-carbonitrile;methane;palladium;tetrakis(triphenylphosphane);dicyanide has a molecular weight of 1891.68 g/mol, XLogP of 20.77, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;9-bromo-3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-9-carbonitrile;methane;palladium;tetrakis(triphenylphosphane);dicyanide is sourced from PubChem (CID 159834963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).