N-(10-aminophenanthren-9-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidoyl fluoride

C27H26BFN2O2 — CID 144799251

About N-(10-aminophenanthren-9-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidoyl fluoride

N-(10-aminophenanthren-9-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidoyl fluoride (PubChem CID 144799251) has the molecular formula C27H26BFN2O2 and a molecular weight of 440.33 g/mol. Its IUPAC name is N-(10-aminophenanthren-9-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidoyl fluoride.

Molecular Properties

• Compound Name: N-(10-aminophenanthren-9-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidoyl fluoride
• PubChem CID: 144799251
• Molecular Formula: C27H26BFN2O2
• Molecular Weight: 440.33 g/mol
• Exact Mass: 440.21
• IUPAC Name: N-(10-aminophenanthren-9-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidoyl fluoride
• SMILES: CC1(C)OB(c2cccc(/C(F)=N/c3c(N)c4ccccc4c4ccccc34)c2)OC1(C)C
• InChI: InChI=1S/C27H26BFN2O2/c1-26(2)27(3,4)33-28(32-26)18-11-9-10-17(16-18)25(29)31-24-22-15-8-6-13-20(22)19-12-5-7-14-21(19)23(24)30/h5-16H,30H2,1-4H3/b31-25-
• InChIKey: OUZQZGKOONVHBI-GDWJVWIDSA-N
• XLogP: 5.92
• TPSA: 56.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.33
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(10-aminophenanthren-9-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidoyl fluoride?

The IUPAC name of N-(10-aminophenanthren-9-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidoyl fluoride (CID 144799251) is N-(10-aminophenanthren-9-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidoyl fluoride.

What is the SMILES notation for N-(10-aminophenanthren-9-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidoyl fluoride?

The canonical SMILES for N-(10-aminophenanthren-9-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidoyl fluoride is CC1(C)OB(c2cccc(/C(F)=N/c3c(N)c4ccccc4c4ccccc34)c2)OC1(C)C.

What is the InChIKey of N-(10-aminophenanthren-9-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidoyl fluoride?

The InChIKey is OUZQZGKOONVHBI-GDWJVWIDSA-N. The full InChI is InChI=1S/C27H26BFN2O2/c1-26(2)27(3,4)33-28(32-26)18-11-9-10-17(16-18)25(29)31-24-22-15-8-6-13-20(22)19-12-5-7-14-21(19)23(24)30/h5-16H,30H2,1-4H3/b31-25-.

What are the key properties of N-(10-aminophenanthren-9-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidoyl fluoride?

N-(10-aminophenanthren-9-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidoyl fluoride has a molecular weight of 440.33 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(10-aminophenanthren-9-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidoyl fluoride is sourced from PubChem (CID 144799251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).