[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-2-pyridinyl]-tritylazanium

C31H32BFN3O2+ — CID 152909545

IUPAC[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-2-pyridinyl]-tritylazanium
SMILES[H]/N=C(/B1OC(C)(C)C(C)(C)O1)c1cc(F)cnc1[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H31BFN3O2/c1-29(2)30(3,4)38-32(37-29)27(34)26-20-25(33)21-35-28(26)36-31(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-21,34H,1-4H3,(H,35,36)/p+1/b34-27+
InChIKeyUGXQCFKTMAMWSG-DNGXXSEMSA-O
MW508.43 g/mol
LogP5.41
Rot. Bonds7

About [5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-2-pyridinyl]-tritylazanium

[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-2-pyridinyl]-tritylazanium (PubChem CID 152909545) has the molecular formula C31H32BFN3O2+ and a molecular weight of 508.43 g/mol. Its IUPAC name is [5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-2-pyridinyl]-tritylazanium.

Molecular Properties

Compound Name[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-2-pyridinyl]-tritylazanium
PubChem CID152909545
Molecular FormulaC31H32BFN3O2+
Molecular Weight508.43 g/mol
Exact Mass508.26
IUPAC Name[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-2-pyridinyl]-tritylazanium
SMILES[H]/N=C(/B1OC(C)(C)C(C)(C)O1)c1cc(F)cnc1[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H31BFN3O2/c1-29(2)30(3,4)38-32(37-29)27(34)26-20-25(33)21-35-28(26)36-31(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-21,34H,1-4H3,(H,35,36)/p+1/b34-27+
InChIKeyUGXQCFKTMAMWSG-DNGXXSEMSA-O
XLogP5.41
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.43
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-2-pyridinyl]-tritylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-2-pyridinyl]-tritylazanium?
The IUPAC name of [5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-2-pyridinyl]-tritylazanium (CID 152909545) is [5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-2-pyridinyl]-tritylazanium.
What is the SMILES notation for [5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-2-pyridinyl]-tritylazanium?
The canonical SMILES for [5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-2-pyridinyl]-tritylazanium is [H]/N=C(/B1OC(C)(C)C(C)(C)O1)c1cc(F)cnc1[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-2-pyridinyl]-tritylazanium?
The InChIKey is UGXQCFKTMAMWSG-DNGXXSEMSA-O. The full InChI is InChI=1S/C31H31BFN3O2/c1-29(2)30(3,4)38-32(37-29)27(34)26-20-25(33)21-35-28(26)36-31(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-21,34H,1-4H3,(H,35,36)/p+1/b34-27+.
What are the key properties of [5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-2-pyridinyl]-tritylazanium?
[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-2-pyridinyl]-tritylazanium has a molecular weight of 508.43 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-2-pyridinyl]-tritylazanium is sourced from PubChem (CID 152909545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).