4-benzyl-2-bromoaniline;2-benzylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C46H44BBrN4O2Pd — CID 158110769

About 4-benzyl-2-bromoaniline;2-benzylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

4-benzyl-2-bromoaniline;2-benzylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 158110769) has the molecular formula C46H44BBrN4O2Pd and a molecular weight of 882.02 g/mol. Its IUPAC name is 4-benzyl-2-bromoaniline;2-benzylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-benzyl-2-bromoaniline;2-benzylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• PubChem CID: 158110769
• Molecular Formula: C46H44BBrN4O2Pd
• Molecular Weight: 882.02 g/mol
• Exact Mass: 880.18
• IUPAC Name: 4-benzyl-2-bromoaniline;2-benzylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• SMILES: CC1(C)OB(c2ccccc2C#N)OC1(C)C.Nc1ccc(Cc2ccccc2)cc1Br.Nc1nc2ccc(Cc3ccccc3)cc2c2ccccc12.[Pd]
• InChI: InChI=1S/C20H16N2.C13H16BNO2.C13H12BrN.Pd/c21-20-17-9-5-4-8-16(17)18-13-15(10-11-19(18)22-20)12-14-6-2-1-3-7-14;1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15;14-12-9-11(6-7-13(12)15)8-10-4-2-1-3-5-10;/h1-11,13H,12H2,(H2,21,22);5-8H,1-4H3;1-7,9H,8,15H2
• InChIKey: FQKDDHWNFOQKPT-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 107.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.02
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-bromoaniline;2-benzylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The IUPAC name of 4-benzyl-2-bromoaniline;2-benzylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 158110769) is 4-benzyl-2-bromoaniline;2-benzylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

What is the SMILES notation for 4-benzyl-2-bromoaniline;2-benzylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The canonical SMILES for 4-benzyl-2-bromoaniline;2-benzylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2ccccc2C#N)OC1(C)C.Nc1ccc(Cc2ccccc2)cc1Br.Nc1nc2ccc(Cc3ccccc3)cc2c2ccccc12.[Pd].

What is the InChIKey of 4-benzyl-2-bromoaniline;2-benzylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The InChIKey is FQKDDHWNFOQKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2.C13H16BNO2.C13H12BrN.Pd/c21-20-17-9-5-4-8-16(17)18-13-15(10-11-19(18)22-20)12-14-6-2-1-3-7-14;1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15;14-12-9-11(6-7-13(12)15)8-10-4-2-1-3-5-10;/h1-11,13H,12H2,(H2,21,22);5-8H,1-4H3;1-7,9H,8,15H2;.

What are the key properties of 4-benzyl-2-bromoaniline;2-benzylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

4-benzyl-2-bromoaniline;2-benzylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 882.02 g/mol, XLogP of 10.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-2-bromoaniline;2-benzylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 158110769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).