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

C32H22BF2N3 — CID 71567029

IUPAC2,2-difluoro-4,6,10,12-tetraphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESF[B-]1(F)n2c(-c3ccccc3)cc(-c3ccccc3)c2N=C2C(c3ccccc3)=CC(c3ccccc3)=[N+]21
InChIInChI=1S/C32H22BF2N3/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/h1-22H
InChIKeyZRHFBKZCOBJRTC-UHFFFAOYSA-N
MW497.36 g/mol
LogP7.69
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),4,6,8,10-pentaene

2,2-difluoro-4,6,10,12-tetraphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 71567029) has the molecular formula C32H22BF2N3 and a molecular weight of 497.36 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),4,6,8,10-pentaene.

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),4,6,8,10-pentaene
PubChem CID71567029
Molecular FormulaC32H22BF2N3
Molecular Weight497.36 g/mol
Exact Mass497.19
IUPAC Name2,2-difluoro-4,6,10,12-tetraphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESF[B-]1(F)n2c(-c3ccccc3)cc(-c3ccccc3)c2N=C2C(c3ccccc3)=CC(c3ccccc3)=[N+]21
InChIInChI=1S/C32H22BF2N3/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/h1-22H
InChIKeyZRHFBKZCOBJRTC-UHFFFAOYSA-N
XLogP7.69
TPSA20.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.36
LogP ≤ 57.69
H-Bond Donors ≤ 50
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),4,6,8,10-pentaene 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),4,6,8,10-pentaene?
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),4,6,8,10-pentaene (CID 71567029) is 2,2-difluoro-4,6,10,12-tetraphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
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),4,6,8,10-pentaene?
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),4,6,8,10-pentaene is F[B-]1(F)n2c(-c3ccccc3)cc(-c3ccccc3)c2N=C2C(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),4,6,8,10-pentaene?
The InChIKey is ZRHFBKZCOBJRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BF2N3/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/h1-22H.
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),4,6,8,10-pentaene?
2,2-difluoro-4,6,10,12-tetraphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 497.36 g/mol, XLogP of 7.69, 4 rotatable bonds, 0 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),4,6,8,10-pentaene is sourced from PubChem (CID 71567029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).