N-(4-fluorophenyl)-N-(3-isocyanophenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine

C37H30BFN2O2S — CID 153498030

About N-(4-fluorophenyl)-N-(3-isocyanophenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine

N-(4-fluorophenyl)-N-(3-isocyanophenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine (PubChem CID 153498030) has the molecular formula C37H30BFN2O2S and a molecular weight of 596.54 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-(3-isocyanophenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-N-(3-isocyanophenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine
• PubChem CID: 153498030
• Molecular Formula: C37H30BFN2O2S
• Molecular Weight: 596.54 g/mol
• Exact Mass: 596.21
• IUPAC Name: N-(4-fluorophenyl)-N-(3-isocyanophenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine
• SMILES: [C-]#[N+]c1cccc(N(c2ccc(F)cc2)c2cc(-c3ccccc3B3OC(C)(C)C(C)(C)O3)c3sc4ccccc4c3c2)c1
• InChI: InChI=1S/C37H30BFN2O2S/c1-36(2)37(3,4)43-38(42-36)33-15-8-6-13-29(33)31-22-28(23-32-30-14-7-9-16-34(30)44-35(31)32)41(26-19-17-24(39)18-20-26)27-12-10-11-25(21-27)40-5/h6-23H,1-4H3
• InChIKey: YOHXGZCKIYAMCJ-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 26.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.54
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-(3-isocyanophenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine?

The IUPAC name of N-(4-fluorophenyl)-N-(3-isocyanophenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine (CID 153498030) is N-(4-fluorophenyl)-N-(3-isocyanophenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine.

What is the SMILES notation for N-(4-fluorophenyl)-N-(3-isocyanophenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine?

The canonical SMILES for N-(4-fluorophenyl)-N-(3-isocyanophenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine is [C-]#[N+]c1cccc(N(c2ccc(F)cc2)c2cc(-c3ccccc3B3OC(C)(C)C(C)(C)O3)c3sc4ccccc4c3c2)c1.

What is the InChIKey of N-(4-fluorophenyl)-N-(3-isocyanophenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine?

The InChIKey is YOHXGZCKIYAMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30BFN2O2S/c1-36(2)37(3,4)43-38(42-36)33-15-8-6-13-29(33)31-22-28(23-32-30-14-7-9-16-34(30)44-35(31)32)41(26-19-17-24(39)18-20-26)27-12-10-11-25(21-27)40-5/h6-23H,1-4H3.

What are the key properties of N-(4-fluorophenyl)-N-(3-isocyanophenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine?

N-(4-fluorophenyl)-N-(3-isocyanophenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine has a molecular weight of 596.54 g/mol, XLogP of 10.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-N-(3-isocyanophenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine is sourced from PubChem (CID 153498030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).