18,18-difluoro-16-phenyl-17-oxa-1-azonia-18-boranuidatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15-octaene

C21H14BF2NO — CID 139177099

IUPAC18,18-difluoro-16-phenyl-17-oxa-1-azonia-18-boranuidatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15-octaene
SMILESF[B-]1(F)OC(c2ccccc2)=Cc2c3ccccc3c3ccccc3[n+]21
InChIInChI=1S/C21H14BF2NO/c23-22(24)25-19-13-7-6-11-17(19)16-10-4-5-12-18(16)20(25)14-21(26-22)15-8-2-1-3-9-15/h1-14H
InChIKeyOZFTYKDJJFVDBE-UHFFFAOYSA-N
MW345.16 g/mol
LogP5.03
Rot. Bonds1

About 18,18-difluoro-16-phenyl-17-oxa-1-azonia-18-boranuidatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15-octaene

18,18-difluoro-16-phenyl-17-oxa-1-azonia-18-boranuidatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15-octaene (PubChem CID 139177099) has the molecular formula C21H14BF2NO and a molecular weight of 345.16 g/mol. Its IUPAC name is 18,18-difluoro-16-phenyl-17-oxa-1-azonia-18-boranuidatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15-octaene.

Molecular Properties

Compound Name18,18-difluoro-16-phenyl-17-oxa-1-azonia-18-boranuidatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15-octaene
PubChem CID139177099
Molecular FormulaC21H14BF2NO
Molecular Weight345.16 g/mol
Exact Mass345.11
IUPAC Name18,18-difluoro-16-phenyl-17-oxa-1-azonia-18-boranuidatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15-octaene
SMILESF[B-]1(F)OC(c2ccccc2)=Cc2c3ccccc3c3ccccc3[n+]21
InChIInChI=1S/C21H14BF2NO/c23-22(24)25-19-13-7-6-11-17(19)16-10-4-5-12-18(16)20(25)14-21(26-22)15-8-2-1-3-9-15/h1-14H
InChIKeyOZFTYKDJJFVDBE-UHFFFAOYSA-N
XLogP5.03
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.16
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18,18-difluoro-16-phenyl-17-oxa-1-azonia-18-boranuidatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15-octaene with MolForge

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Related Compounds

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CID 139185842
4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline
CID 139203180
6-methyl-8-phenylpyrido[1,2-f]phenanthridin-5-ium
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CID 177492525
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CID 177465287
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CID 21342591
2,2,3,4-tetrafluoro-6-phenylpyran
CID 12635490
6-phenylbenzo[c]chromen-5-ium
CID 12735781
1-fluoro-4-phenylnaphthalene
CID 46314926
2-fluorotriphenylene
CID 23233895
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CID 162155747

Frequently Asked Questions

What is the IUPAC name of 18,18-difluoro-16-phenyl-17-oxa-1-azonia-18-boranuidatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15-octaene?
The IUPAC name of 18,18-difluoro-16-phenyl-17-oxa-1-azonia-18-boranuidatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15-octaene (CID 139177099) is 18,18-difluoro-16-phenyl-17-oxa-1-azonia-18-boranuidatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15-octaene.
What is the SMILES notation for 18,18-difluoro-16-phenyl-17-oxa-1-azonia-18-boranuidatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15-octaene?
The canonical SMILES for 18,18-difluoro-16-phenyl-17-oxa-1-azonia-18-boranuidatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15-octaene is F[B-]1(F)OC(c2ccccc2)=Cc2c3ccccc3c3ccccc3[n+]21.
What is the InChIKey of 18,18-difluoro-16-phenyl-17-oxa-1-azonia-18-boranuidatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15-octaene?
The InChIKey is OZFTYKDJJFVDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BF2NO/c23-22(24)25-19-13-7-6-11-17(19)16-10-4-5-12-18(16)20(25)14-21(26-22)15-8-2-1-3-9-15/h1-14H.
What are the key properties of 18,18-difluoro-16-phenyl-17-oxa-1-azonia-18-boranuidatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15-octaene?
18,18-difluoro-16-phenyl-17-oxa-1-azonia-18-boranuidatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15-octaene has a molecular weight of 345.16 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18,18-difluoro-16-phenyl-17-oxa-1-azonia-18-boranuidatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15-octaene is sourced from PubChem (CID 139177099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).