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

C32H32BBrN4O2 — CID 159996621

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

2-bromoaniline;phenanthridin-6-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 159996621) has the molecular formula C32H32BBrN4O2 and a molecular weight of 595.35 g/mol. Its IUPAC name is 2-bromoaniline;phenanthridin-6-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-bromoaniline;phenanthridin-6-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• PubChem CID: 159996621
• Molecular Formula: C32H32BBrN4O2
• Molecular Weight: 595.35 g/mol
• Exact Mass: 594.18
• IUPAC Name: 2-bromoaniline;phenanthridin-6-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• SMILES: CC1(C)OB(c2ccccc2C#N)OC1(C)C.Nc1ccccc1Br.Nc1nc2ccccc2c2ccccc12
• InChI: InChI=1S/C13H16BNO2.C13H10N2.C6H6BrN/c1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15;14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13;7-5-3-1-2-4-6(5)8/h5-8H,1-4H3;1-8H,(H2,14,15);1-4H,8H2
• InChIKey: OHPUFKZYFILFBY-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 107.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.35
LogP ≤ 5	6.86
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-bromoaniline;phenanthridin-6-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The IUPAC name of 2-bromoaniline;phenanthridin-6-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 159996621) is 2-bromoaniline;phenanthridin-6-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

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

The canonical SMILES for 2-bromoaniline;phenanthridin-6-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2ccccc2C#N)OC1(C)C.Nc1ccccc1Br.Nc1nc2ccccc2c2ccccc12.

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

The InChIKey is OHPUFKZYFILFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BNO2.C13H10N2.C6H6BrN/c1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15;14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13;7-5-3-1-2-4-6(5)8/h5-8H,1-4H3;1-8H,(H2,14,15);1-4H,8H2.

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

2-bromoaniline;phenanthridin-6-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 595.35 g/mol, XLogP of 6.86, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromoaniline;phenanthridin-6-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 159996621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).