(2-diethylazaniumylidene-2-phenylethyl)-[(1E)-3-methylbuta-1,3-dienyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide

C29H24BF10N — CID 122208209

IUPAC(2-diethylazaniumylidene-2-phenylethyl)-[(1E)-3-methylbuta-1,3-dienyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC=C(C)/C=C/[B-](CC(c1ccccc1)=[N+](CC)CC)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C29H24BF10N/c1-5-41(6-2)17(16-10-8-7-9-11-16)14-30(13-12-15(3)4,18-20(31)24(35)28(39)25(36)21(18)32)19-22(33)26(37)29(40)27(38)23(19)34/h7-13H,3,5-6,14H2,1-2,4H3/b13-12+
InChIKeyNJHLUPHWIOTIAF-OUKQBFOZSA-N
MW587.31 g/mol
LogP6.85
Rot. Bonds9

About (2-diethylazaniumylidene-2-phenylethyl)-[(1E)-3-methylbuta-1,3-dienyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide

(2-diethylazaniumylidene-2-phenylethyl)-[(1E)-3-methylbuta-1,3-dienyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 122208209) has the molecular formula C29H24BF10N and a molecular weight of 587.31 g/mol. Its IUPAC name is (2-diethylazaniumylidene-2-phenylethyl)-[(1E)-3-methylbuta-1,3-dienyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name(2-diethylazaniumylidene-2-phenylethyl)-[(1E)-3-methylbuta-1,3-dienyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID122208209
Molecular FormulaC29H24BF10N
Molecular Weight587.31 g/mol
Exact Mass587.18
IUPAC Name(2-diethylazaniumylidene-2-phenylethyl)-[(1E)-3-methylbuta-1,3-dienyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC=C(C)/C=C/[B-](CC(c1ccccc1)=[N+](CC)CC)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C29H24BF10N/c1-5-41(6-2)17(16-10-8-7-9-11-16)14-30(13-12-15(3)4,18-20(31)24(35)28(39)25(36)21(18)32)19-22(33)26(37)29(40)27(38)23(19)34/h7-13H,3,5-6,14H2,1-2,4H3/b13-12+
InChIKeyNJHLUPHWIOTIAF-OUKQBFOZSA-N
XLogP6.85
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.31
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2-diethylazaniumylidene-2-phenylethyl)-[(1E)-3-methylbuta-1,3-dienyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide 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 (2-diethylazaniumylidene-2-phenylethyl)-[(1E)-3-methylbuta-1,3-dienyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of (2-diethylazaniumylidene-2-phenylethyl)-[(1E)-3-methylbuta-1,3-dienyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 122208209) is (2-diethylazaniumylidene-2-phenylethyl)-[(1E)-3-methylbuta-1,3-dienyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for (2-diethylazaniumylidene-2-phenylethyl)-[(1E)-3-methylbuta-1,3-dienyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for (2-diethylazaniumylidene-2-phenylethyl)-[(1E)-3-methylbuta-1,3-dienyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide is C=C(C)/C=C/[B-](CC(c1ccccc1)=[N+](CC)CC)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2-diethylazaniumylidene-2-phenylethyl)-[(1E)-3-methylbuta-1,3-dienyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is NJHLUPHWIOTIAF-OUKQBFOZSA-N. The full InChI is InChI=1S/C29H24BF10N/c1-5-41(6-2)17(16-10-8-7-9-11-16)14-30(13-12-15(3)4,18-20(31)24(35)28(39)25(36)21(18)32)19-22(33)26(37)29(40)27(38)23(19)34/h7-13H,3,5-6,14H2,1-2,4H3/b13-12+.
What are the key properties of (2-diethylazaniumylidene-2-phenylethyl)-[(1E)-3-methylbuta-1,3-dienyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide?
(2-diethylazaniumylidene-2-phenylethyl)-[(1E)-3-methylbuta-1,3-dienyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 587.31 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-diethylazaniumylidene-2-phenylethyl)-[(1E)-3-methylbuta-1,3-dienyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 122208209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).