2-bromo-4-methylaniline;2-methylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C34H36BBrN4O2Pd — CID 158667086

About 2-bromo-4-methylaniline;2-methylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

2-bromo-4-methylaniline;2-methylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 158667086) has the molecular formula C34H36BBrN4O2Pd and a molecular weight of 729.82 g/mol. Its IUPAC name is 2-bromo-4-methylaniline;2-methylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-bromo-4-methylaniline;2-methylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• PubChem CID: 158667086
• Molecular Formula: C34H36BBrN4O2Pd
• Molecular Weight: 729.82 g/mol
• Exact Mass: 728.11
• IUPAC Name: 2-bromo-4-methylaniline;2-methylphenanthridin-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.Cc1ccc(N)c(Br)c1.Cc1ccc2nc(N)c3ccccc3c2c1.[Pd]
• InChI: InChI=1S/C14H12N2.C13H16BNO2.C7H8BrN.Pd/c1-9-6-7-13-12(8-9)10-4-2-3-5-11(10)14(15)16-13;1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15;1-5-2-3-7(9)6(8)4-5;/h2-8H,1H3,(H2,15,16);5-8H,1-4H3;2-4H,9H2,1H3
• InChIKey: IDMLKHXDJINICZ-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 107.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.82
LogP ≤ 5	7.47
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 2-bromo-4-methylaniline;2-methylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The IUPAC name of 2-bromo-4-methylaniline;2-methylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 158667086) is 2-bromo-4-methylaniline;2-methylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

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

The canonical SMILES for 2-bromo-4-methylaniline;2-methylphenanthridin-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.Cc1ccc(N)c(Br)c1.Cc1ccc2nc(N)c3ccccc3c2c1.[Pd].

What is the InChIKey of 2-bromo-4-methylaniline;2-methylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The InChIKey is IDMLKHXDJINICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2.C13H16BNO2.C7H8BrN.Pd/c1-9-6-7-13-12(8-9)10-4-2-3-5-11(10)14(15)16-13;1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15;1-5-2-3-7(9)6(8)4-5;/h2-8H,1H3,(H2,15,16);5-8H,1-4H3;2-4H,9H2,1H3;.

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

2-bromo-4-methylaniline;2-methylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 729.82 g/mol, XLogP of 7.47, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-methylaniline;2-methylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 158667086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).