2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C34H26BF2N3O2 — CID 162650519

IUPAC2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)cc(-c5ccc(OC)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2)cc1
InChIInChI=1S/C34H26BF2N3O2/c1-41-27-17-13-25(14-18-27)31-21-29(23-9-5-3-6-10-23)33-38-34-30(24-11-7-4-8-12-24)22-32(40(34)35(36,37)39(31)33)26-15-19-28(42-2)20-16-26/h3-22H,1-2H3
InChIKeyGGTKQAVPSMMGFI-UHFFFAOYSA-N
MW557.41 g/mol
LogP7.70
Rot. Bonds6

About 2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 162650519) has the molecular formula C34H26BF2N3O2 and a molecular weight of 557.41 g/mol. Its IUPAC name is 2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID162650519
Molecular FormulaC34H26BF2N3O2
Molecular Weight557.41 g/mol
Exact Mass557.21
IUPAC Name2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)cc(-c5ccc(OC)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2)cc1
InChIInChI=1S/C34H26BF2N3O2/c1-41-27-17-13-25(14-18-27)31-21-29(23-9-5-3-6-10-23)33-38-34-30(24-11-7-4-8-12-24)22-32(40(34)35(36,37)39(31)33)26-15-19-28(42-2)20-16-26/h3-22H,1-2H3
InChIKeyGGTKQAVPSMMGFI-UHFFFAOYSA-N
XLogP7.70
TPSA38.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.41
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene 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 2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 162650519) is 2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is COc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)cc(-c5ccc(OC)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2)cc1.
What is the InChIKey of 2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is GGTKQAVPSMMGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26BF2N3O2/c1-41-27-17-13-25(14-18-27)31-21-29(23-9-5-3-6-10-23)33-38-34-30(24-11-7-4-8-12-24)22-32(40(34)35(36,37)39(31)33)26-15-19-28(42-2)20-16-26/h3-22H,1-2H3.
What are the key properties of 2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 557.41 g/mol, XLogP of 7.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 162650519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).