2,2-difluoro-4,6,10,12-tetraphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,10-tetraene

C32H24BF2N3 — CID 71720045

IUPAC2,2-difluoro-4,6,10,12-tetraphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,10-tetraene
SMILESF[B-]1(F)n2c(-c3ccccc3)cc(-c3ccccc3)c2NC2C(c3ccccc3)=CC(c3ccccc3)=[N+]21
InChIInChI=1S/C32H24BF2N3/c34-33(35)37-29(25-17-9-3-10-18-25)21-27(23-13-5-1-6-14-23)31(37)36-32-28(24-15-7-2-8-16-24)22-30(38(32)33)26-19-11-4-12-20-26/h1-22,31,36H
InChIKeyQHPIDEDKBVOAJY-UHFFFAOYSA-N
MW499.37 g/mol
LogP7.40
Rot. Bonds4

About 2,2-difluoro-4,6,10,12-tetraphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,10-tetraene

2,2-difluoro-4,6,10,12-tetraphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,10-tetraene (PubChem CID 71720045) has the molecular formula C32H24BF2N3 and a molecular weight of 499.37 g/mol. Its IUPAC name is 2,2-difluoro-4,6,10,12-tetraphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,10-tetraene.

Molecular Properties

Compound Name2,2-difluoro-4,6,10,12-tetraphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,10-tetraene
PubChem CID71720045
Molecular FormulaC32H24BF2N3
Molecular Weight499.37 g/mol
Exact Mass499.20
IUPAC Name2,2-difluoro-4,6,10,12-tetraphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,10-tetraene
SMILESF[B-]1(F)n2c(-c3ccccc3)cc(-c3ccccc3)c2NC2C(c3ccccc3)=CC(c3ccccc3)=[N+]21
InChIInChI=1S/C32H24BF2N3/c34-33(35)37-29(25-17-9-3-10-18-25)21-27(23-13-5-1-6-14-23)31(37)36-32-28(24-15-7-2-8-16-24)22-30(38(32)33)26-19-11-4-12-20-26/h1-22,31,36H
InChIKeyQHPIDEDKBVOAJY-UHFFFAOYSA-N
XLogP7.40
TPSA19.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.37
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-4,6,10,12-tetraphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,10-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4,6,10,12-tetraphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,10-tetraene?
The IUPAC name of 2,2-difluoro-4,6,10,12-tetraphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,10-tetraene (CID 71720045) is 2,2-difluoro-4,6,10,12-tetraphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,10-tetraene.
What is the SMILES notation for 2,2-difluoro-4,6,10,12-tetraphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,10-tetraene?
The canonical SMILES for 2,2-difluoro-4,6,10,12-tetraphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,10-tetraene is F[B-]1(F)n2c(-c3ccccc3)cc(-c3ccccc3)c2NC2C(c3ccccc3)=CC(c3ccccc3)=[N+]21.
What is the InChIKey of 2,2-difluoro-4,6,10,12-tetraphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,10-tetraene?
The InChIKey is QHPIDEDKBVOAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BF2N3/c34-33(35)37-29(25-17-9-3-10-18-25)21-27(23-13-5-1-6-14-23)31(37)36-32-28(24-15-7-2-8-16-24)22-30(38(32)33)26-19-11-4-12-20-26/h1-22,31,36H.
What are the key properties of 2,2-difluoro-4,6,10,12-tetraphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,10-tetraene?
2,2-difluoro-4,6,10,12-tetraphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,10-tetraene has a molecular weight of 499.37 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4,6,10,12-tetraphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,10-tetraene is sourced from PubChem (CID 71720045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).