4-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;tetraphenylboranuide

C39H36BNO — CID 139060371

IUPAC4-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;tetraphenylboranuide
SMILESCOc1cccc(/C=C/c2cc[n+](C)cc2)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C15H16NO/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-16-10-8-13(9-11-16)6-7-14-4-3-5-15(12-14)17-2/h1-20H;3-12H,1-2H3/q-1;+1/b;7-6+
InChIKeyNXUADZSZGQOJCE-UETGHTDLSA-N
MW545.54 g/mol
LogP5.75
Rot. Bonds7

About 4-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;tetraphenylboranuide

4-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;tetraphenylboranuide (PubChem CID 139060371) has the molecular formula C39H36BNO and a molecular weight of 545.54 g/mol. Its IUPAC name is 4-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;tetraphenylboranuide.

Molecular Properties

Compound Name4-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;tetraphenylboranuide
PubChem CID139060371
Molecular FormulaC39H36BNO
Molecular Weight545.54 g/mol
Exact Mass545.29
IUPAC Name4-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;tetraphenylboranuide
SMILESCOc1cccc(/C=C/c2cc[n+](C)cc2)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C15H16NO/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-16-10-8-13(9-11-16)6-7-14-4-3-5-15(12-14)17-2/h1-20H;3-12H,1-2H3/q-1;+1/b;7-6+
InChIKeyNXUADZSZGQOJCE-UETGHTDLSA-N
XLogP5.75
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;tetraphenylboranuide 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 4-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;tetraphenylboranuide?
The IUPAC name of 4-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;tetraphenylboranuide (CID 139060371) is 4-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;tetraphenylboranuide.
What is the SMILES notation for 4-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;tetraphenylboranuide?
The canonical SMILES for 4-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;tetraphenylboranuide is COc1cccc(/C=C/c2cc[n+](C)cc2)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;tetraphenylboranuide?
The InChIKey is NXUADZSZGQOJCE-UETGHTDLSA-N. The full InChI is InChI=1S/C24H20B.C15H16NO/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-16-10-8-13(9-11-16)6-7-14-4-3-5-15(12-14)17-2/h1-20H;3-12H,1-2H3/q-1;+1/b;7-6+.
What are the key properties of 4-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;tetraphenylboranuide?
4-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;tetraphenylboranuide has a molecular weight of 545.54 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;tetraphenylboranuide is sourced from PubChem (CID 139060371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).