3,3-difluoro-4-phenyl-8-pyridin-3-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene

C18H13BF2N2O — CID 58291307

IUPAC3,3-difluoro-4-phenyl-8-pyridin-3-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene
SMILESF[B-]1(F)Oc2ccc(-c3cccnc3)cc2C=[N+]1c1ccccc1
InChIInChI=1S/C18H13BF2N2O/c20-19(21)23(17-6-2-1-3-7-17)13-16-11-14(8-9-18(16)24-19)15-5-4-10-22-12-15/h1-13H
InChIKeyBOWXTJNLSGKZTA-UHFFFAOYSA-N
MW322.12 g/mol
LogP4.28
Rot. Bonds2

About 3,3-difluoro-4-phenyl-8-pyridin-3-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene

3,3-difluoro-4-phenyl-8-pyridin-3-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene (PubChem CID 58291307) has the molecular formula C18H13BF2N2O and a molecular weight of 322.12 g/mol. Its IUPAC name is 3,3-difluoro-4-phenyl-8-pyridin-3-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene.

Molecular Properties

Compound Name3,3-difluoro-4-phenyl-8-pyridin-3-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene
PubChem CID58291307
Molecular FormulaC18H13BF2N2O
Molecular Weight322.12 g/mol
Exact Mass322.11
IUPAC Name3,3-difluoro-4-phenyl-8-pyridin-3-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene
SMILESF[B-]1(F)Oc2ccc(-c3cccnc3)cc2C=[N+]1c1ccccc1
InChIInChI=1S/C18H13BF2N2O/c20-19(21)23(17-6-2-1-3-7-17)13-16-11-14(8-9-18(16)24-19)15-5-4-10-22-12-15/h1-13H
InChIKeyBOWXTJNLSGKZTA-UHFFFAOYSA-N
XLogP4.28
TPSA25.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4'-Dihydroxydiphenyl(2-pyridyl)methane
CID 69046
2-Fluoro-4-[5-(pyridin-4-yl)-7,8-dihydronaphthalen-2-yl]phenol
CID 25033805
2-Fluoro-4-(5-pyridin-4-yl-7,8-dihydronaphthalen-2-yl)phenol;hydrobromide
CID 25033804
4-[(E)-2-(3-aminophenyl)ethenyl]-2-pyridin-2-ylphenol
CID 155528448
2,6-Difluoro-4-(4-phenyl-3-pyridinyl)phenol
CID 122186015
2,6-Difluoro-4-[4-(3-methylphenyl)-3-pyridinyl]phenol
CID 122186019
2,6-Difluoro-4-[4-(4-fluorophenyl)-3-pyridinyl]phenol
CID 122186025
3-(3,5-Dimethyl-4-hydroxybenzylidene)anabaseine
CID 135869163
2,6-Difluoro-4-[4-(4-hydroxyphenyl)-3-pyridinyl]phenol
CID 137125250
4-[3-(4-Hydroxyphenyl)-4-pyridinyl]phenol
CID 137125251
4-(2-Phenyl-6-pyridin-4-yl-4-pyridinyl)phenol
CID 136086715
4-[(E)-2-(4-aminophenyl)ethenyl]-2-pyridin-2-ylphenol
CID 155541996

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-phenyl-8-pyridin-3-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene?
The IUPAC name of 3,3-difluoro-4-phenyl-8-pyridin-3-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene (CID 58291307) is 3,3-difluoro-4-phenyl-8-pyridin-3-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene.
What is the SMILES notation for 3,3-difluoro-4-phenyl-8-pyridin-3-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene?
The canonical SMILES for 3,3-difluoro-4-phenyl-8-pyridin-3-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene is F[B-]1(F)Oc2ccc(-c3cccnc3)cc2C=[N+]1c1ccccc1.
What is the InChIKey of 3,3-difluoro-4-phenyl-8-pyridin-3-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene?
The InChIKey is BOWXTJNLSGKZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BF2N2O/c20-19(21)23(17-6-2-1-3-7-17)13-16-11-14(8-9-18(16)24-19)15-5-4-10-22-12-15/h1-13H.
What are the key properties of 3,3-difluoro-4-phenyl-8-pyridin-3-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene?
3,3-difluoro-4-phenyl-8-pyridin-3-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene has a molecular weight of 322.12 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-phenyl-8-pyridin-3-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene is sourced from PubChem (CID 58291307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).