[[methyl(prop-2-ynyl)azaniumylidene]-phenylmethoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C29H11BF15NO — CID 102102874

IUPAC[[methyl(prop-2-ynyl)azaniumylidene]-phenylmethoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC#CC/[N+](C)=C(/O[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C29H11BF15NO/c1-3-9-46(2)29(10-7-5-4-6-8-10)47-30(11-14(31)20(37)26(43)21(38)15(11)32,12-16(33)22(39)27(44)23(40)17(12)34)13-18(35)24(41)28(45)25(42)19(13)36/h1,4-8H,9H2,2H3/b46-29+
InChIKeyNNLIRCHJMAFASF-ZHZMQRCZSA-N
MW685.20 g/mol
LogP5.48
Rot. Bonds6

About [[methyl(prop-2-ynyl)azaniumylidene]-phenylmethoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

[[methyl(prop-2-ynyl)azaniumylidene]-phenylmethoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 102102874) has the molecular formula C29H11BF15NO and a molecular weight of 685.20 g/mol. Its IUPAC name is [[methyl(prop-2-ynyl)azaniumylidene]-phenylmethoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name[[methyl(prop-2-ynyl)azaniumylidene]-phenylmethoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID102102874
Molecular FormulaC29H11BF15NO
Molecular Weight685.20 g/mol
Exact Mass685.07
IUPAC Name[[methyl(prop-2-ynyl)azaniumylidene]-phenylmethoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC#CC/[N+](C)=C(/O[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C29H11BF15NO/c1-3-9-46(2)29(10-7-5-4-6-8-10)47-30(11-14(31)20(37)26(43)21(38)15(11)32,12-16(33)22(39)27(44)23(40)17(12)34)13-18(35)24(41)28(45)25(42)19(13)36/h1,4-8H,9H2,2H3/b46-29+
InChIKeyNNLIRCHJMAFASF-ZHZMQRCZSA-N
XLogP5.48
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.20
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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': 'imine_2', 'substructure': 'N/A'}

Analyze [[methyl(prop-2-ynyl)azaniumylidene]-phenylmethoxy]-tris(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 [[methyl(prop-2-ynyl)azaniumylidene]-phenylmethoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of [[methyl(prop-2-ynyl)azaniumylidene]-phenylmethoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 102102874) is [[methyl(prop-2-ynyl)azaniumylidene]-phenylmethoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for [[methyl(prop-2-ynyl)azaniumylidene]-phenylmethoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for [[methyl(prop-2-ynyl)azaniumylidene]-phenylmethoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is C#CC/[N+](C)=C(/O[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1.
What is the InChIKey of [[methyl(prop-2-ynyl)azaniumylidene]-phenylmethoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is NNLIRCHJMAFASF-ZHZMQRCZSA-N. The full InChI is InChI=1S/C29H11BF15NO/c1-3-9-46(2)29(10-7-5-4-6-8-10)47-30(11-14(31)20(37)26(43)21(38)15(11)32,12-16(33)22(39)27(44)23(40)17(12)34)13-18(35)24(41)28(45)25(42)19(13)36/h1,4-8H,9H2,2H3/b46-29+.
What are the key properties of [[methyl(prop-2-ynyl)azaniumylidene]-phenylmethoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
[[methyl(prop-2-ynyl)azaniumylidene]-phenylmethoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 685.20 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [[methyl(prop-2-ynyl)azaniumylidene]-phenylmethoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 102102874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).