14,14-difluoro-12-phenyl-13-oxa-8-aza-1-azonia-14-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,8,11-hexaene

C32H22B2F4N4O2 — CID 139185842

IUPAC14,14-difluoro-12-phenyl-13-oxa-8-aza-1-azonia-14-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,8,11-hexaene
SMILESF[B-]1(F)OC(c2ccccc2)=Cc2cnc3ccccc3[n+]21.F[B-]1(F)OC(c2ccccc2)=Cc2cnc3ccccc3[n+]21
InChIInChI=1S/2C16H11BF2N2O/c2*18-17(19)21-13(11-20-14-8-4-5-9-15(14)21)10-16(22-17)12-6-2-1-3-7-12/h2*1-11H
InChIKeyQDVGYFUYKHJREY-UHFFFAOYSA-N
MW592.17 g/mol
LogP6.55
Rot. Bonds2

About 14,14-difluoro-12-phenyl-13-oxa-8-aza-1-azonia-14-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,8,11-hexaene

14,14-difluoro-12-phenyl-13-oxa-8-aza-1-azonia-14-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,8,11-hexaene (PubChem CID 139185842) has the molecular formula C32H22B2F4N4O2 and a molecular weight of 592.17 g/mol. Its IUPAC name is 14,14-difluoro-12-phenyl-13-oxa-8-aza-1-azonia-14-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,8,11-hexaene.

Molecular Properties

Compound Name14,14-difluoro-12-phenyl-13-oxa-8-aza-1-azonia-14-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,8,11-hexaene
PubChem CID139185842
Molecular FormulaC32H22B2F4N4O2
Molecular Weight592.17 g/mol
Exact Mass592.19
IUPAC Name14,14-difluoro-12-phenyl-13-oxa-8-aza-1-azonia-14-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,8,11-hexaene
SMILESF[B-]1(F)OC(c2ccccc2)=Cc2cnc3ccccc3[n+]21.F[B-]1(F)OC(c2ccccc2)=Cc2cnc3ccccc3[n+]21
InChIInChI=1S/2C16H11BF2N2O/c2*18-17(19)21-13(11-20-14-8-4-5-9-15(14)21)10-16(22-17)12-6-2-1-3-7-12/h2*1-11H
InChIKeyQDVGYFUYKHJREY-UHFFFAOYSA-N
XLogP6.55
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.17
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14,14-difluoro-12-phenyl-13-oxa-8-aza-1-azonia-14-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,8,11-hexaene with MolForge

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Related Compounds

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CID 139177099
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2-phenylquinazoline
CID 158733567
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6-bromo-3-(6-fluoro-3-pyridinyl)imidazo[1,2-a]pyridine;3-(6-bromoimidazo[1,2-a]pyridin-3-yl)quinoline
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CID 70285056
3-[4-(4-fluorophenyl)phenyl]quinoline
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3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline
CID 58322553

Frequently Asked Questions

What is the IUPAC name of 14,14-difluoro-12-phenyl-13-oxa-8-aza-1-azonia-14-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,8,11-hexaene?
The IUPAC name of 14,14-difluoro-12-phenyl-13-oxa-8-aza-1-azonia-14-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,8,11-hexaene (CID 139185842) is 14,14-difluoro-12-phenyl-13-oxa-8-aza-1-azonia-14-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,8,11-hexaene.
What is the SMILES notation for 14,14-difluoro-12-phenyl-13-oxa-8-aza-1-azonia-14-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,8,11-hexaene?
The canonical SMILES for 14,14-difluoro-12-phenyl-13-oxa-8-aza-1-azonia-14-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,8,11-hexaene is F[B-]1(F)OC(c2ccccc2)=Cc2cnc3ccccc3[n+]21.F[B-]1(F)OC(c2ccccc2)=Cc2cnc3ccccc3[n+]21.
What is the InChIKey of 14,14-difluoro-12-phenyl-13-oxa-8-aza-1-azonia-14-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,8,11-hexaene?
The InChIKey is QDVGYFUYKHJREY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H11BF2N2O/c2*18-17(19)21-13(11-20-14-8-4-5-9-15(14)21)10-16(22-17)12-6-2-1-3-7-12/h2*1-11H.
What are the key properties of 14,14-difluoro-12-phenyl-13-oxa-8-aza-1-azonia-14-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,8,11-hexaene?
14,14-difluoro-12-phenyl-13-oxa-8-aza-1-azonia-14-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,8,11-hexaene has a molecular weight of 592.17 g/mol, XLogP of 6.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-difluoro-12-phenyl-13-oxa-8-aza-1-azonia-14-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,8,11-hexaene is sourced from PubChem (CID 139185842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).