[4-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenyl] prop-2-enoate

C29H25BF2N2O2 — CID 139186640

IUPAC[4-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(/C=C/C2=[N+]3C(=C(c4ccccc4)c4c(C)cc(C)n4[B-]3(F)F)C(C)=C2)cc1
InChIInChI=1S/C29H25BF2N2O2/c1-5-26(35)36-25-15-12-22(13-16-25)11-14-24-18-20(3)29-27(23-9-7-6-8-10-23)28-19(2)17-21(4)33(28)30(31,32)34(24)29/h5-18H,1H2,2-4H3/b14-11+
InChIKeyGMZDUDDREDDZQD-SDNWHVSQSA-N
MW482.34 g/mol
LogP6.32
Rot. Bonds5

About [4-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenyl] prop-2-enoate

[4-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenyl] prop-2-enoate (PubChem CID 139186640) has the molecular formula C29H25BF2N2O2 and a molecular weight of 482.34 g/mol. Its IUPAC name is [4-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenyl] prop-2-enoate
PubChem CID139186640
Molecular FormulaC29H25BF2N2O2
Molecular Weight482.34 g/mol
Exact Mass482.20
IUPAC Name[4-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(/C=C/C2=[N+]3C(=C(c4ccccc4)c4c(C)cc(C)n4[B-]3(F)F)C(C)=C2)cc1
InChIInChI=1S/C29H25BF2N2O2/c1-5-26(35)36-25-15-12-22(13-16-25)11-14-24-18-20(3)29-27(23-9-7-6-8-10-23)28-19(2)17-21(4)33(28)30(31,32)34(24)29/h5-18H,1H2,2-4H3/b14-11+
InChIKeyGMZDUDDREDDZQD-SDNWHVSQSA-N
XLogP6.32
TPSA34.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.34
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenyl] prop-2-enoate 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-(2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenyl] prop-2-enoate (CID 139186640) is [4-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(/C=C/C2=[N+]3C(=C(c4ccccc4)c4c(C)cc(C)n4[B-]3(F)F)C(C)=C2)cc1.
What is the InChIKey of [4-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenyl] prop-2-enoate?
The InChIKey is GMZDUDDREDDZQD-SDNWHVSQSA-N. The full InChI is InChI=1S/C29H25BF2N2O2/c1-5-26(35)36-25-15-12-22(13-16-25)11-14-24-18-20(3)29-27(23-9-7-6-8-10-23)28-19(2)17-21(4)33(28)30(31,32)34(24)29/h5-18H,1H2,2-4H3/b14-11+.
What are the key properties of [4-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenyl] prop-2-enoate?
[4-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenyl] prop-2-enoate has a molecular weight of 482.34 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 139186640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).