4,4,14,14-tetrafluoro-6,12-diphenyl-5,13-dioxa-1,3-diazonia-4,14-diboranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,11-pentaene

C20H14B2F4N2O2 — CID 71812554

IUPAC4,4,14,14-tetrafluoro-6,12-diphenyl-5,13-dioxa-1,3-diazonia-4,14-diboranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,11-pentaene
SMILESF[B-]1(F)OC(c2ccccc2)=Cc2cc3[n+](c[n+]21)[B-](F)(F)OC(c1ccccc1)=C3
InChIInChI=1S/C20H14B2F4N2O2/c23-21(24)27-14-28-18(11-17(27)12-19(29-21)15-7-3-1-4-8-15)13-20(30-22(28,25)26)16-9-5-2-6-10-16/h1-14H
InChIKeyMSBNUYXKMSCSEK-UHFFFAOYSA-N
MW411.96 g/mol
LogP3.76
Rot. Bonds2

About 4,4,14,14-tetrafluoro-6,12-diphenyl-5,13-dioxa-1,3-diazonia-4,14-diboranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,11-pentaene

4,4,14,14-tetrafluoro-6,12-diphenyl-5,13-dioxa-1,3-diazonia-4,14-diboranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,11-pentaene (PubChem CID 71812554) has the molecular formula C20H14B2F4N2O2 and a molecular weight of 411.96 g/mol. Its IUPAC name is 4,4,14,14-tetrafluoro-6,12-diphenyl-5,13-dioxa-1,3-diazonia-4,14-diboranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,11-pentaene.

Molecular Properties

Compound Name4,4,14,14-tetrafluoro-6,12-diphenyl-5,13-dioxa-1,3-diazonia-4,14-diboranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,11-pentaene
PubChem CID71812554
Molecular FormulaC20H14B2F4N2O2
Molecular Weight411.96 g/mol
Exact Mass412.12
IUPAC Name4,4,14,14-tetrafluoro-6,12-diphenyl-5,13-dioxa-1,3-diazonia-4,14-diboranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,11-pentaene
SMILESF[B-]1(F)OC(c2ccccc2)=Cc2cc3[n+](c[n+]21)[B-](F)(F)OC(c1ccccc1)=C3
InChIInChI=1S/C20H14B2F4N2O2/c23-21(24)27-14-28-18(11-17(27)12-19(29-21)15-7-3-1-4-8-15)13-20(30-22(28,25)26)16-9-5-2-6-10-16/h1-14H
InChIKeyMSBNUYXKMSCSEK-UHFFFAOYSA-N
XLogP3.76
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4,14,14-tetrafluoro-6,12-diphenyl-5,13-dioxa-1,3-diazonia-4,14-diboranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,11-pentaene with MolForge

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Related Compounds

(Z)-2-(6-phenethylpyrimidin-4-yl)-1-phenyl-ethenol
CID 135480613
8-Chloro-2,2-difluoro-4-phenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
CID 71812551
8-Chloro-2,2-difluoro-4-[4-(trifluoromethyl)phenyl]-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
CID 71812552
pyrimidine_mono_CF3_BPh2
CID 139165580
8-Chloro-2,2-difluoro-4,5-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
CID 139168209
2,2-Difluoro-8-methoxy-4,5-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
CID 139168210
2,2-difluoro-N,N-dimethyl-4,5-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-8-amine
CID 139168211
2,2-difluoro-N,N,4,5-tetraphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-8-amine
CID 139168212
(Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(3-fluorophenyl)methanolate
CID 142196831
(Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate
CID 142196853
pyrimidine_mono_H_BPh2
CID 139165579
[(Z)-2-(6-chloropyrimidin-4-yl)-1-phenylethenoxy]-difluoroborane
CID 102231724

Frequently Asked Questions

What is the IUPAC name of 4,4,14,14-tetrafluoro-6,12-diphenyl-5,13-dioxa-1,3-diazonia-4,14-diboranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,11-pentaene?
The IUPAC name of 4,4,14,14-tetrafluoro-6,12-diphenyl-5,13-dioxa-1,3-diazonia-4,14-diboranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,11-pentaene (CID 71812554) is 4,4,14,14-tetrafluoro-6,12-diphenyl-5,13-dioxa-1,3-diazonia-4,14-diboranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,11-pentaene.
What is the SMILES notation for 4,4,14,14-tetrafluoro-6,12-diphenyl-5,13-dioxa-1,3-diazonia-4,14-diboranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,11-pentaene?
The canonical SMILES for 4,4,14,14-tetrafluoro-6,12-diphenyl-5,13-dioxa-1,3-diazonia-4,14-diboranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,11-pentaene is F[B-]1(F)OC(c2ccccc2)=Cc2cc3[n+](c[n+]21)[B-](F)(F)OC(c1ccccc1)=C3.
What is the InChIKey of 4,4,14,14-tetrafluoro-6,12-diphenyl-5,13-dioxa-1,3-diazonia-4,14-diboranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,11-pentaene?
The InChIKey is MSBNUYXKMSCSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14B2F4N2O2/c23-21(24)27-14-28-18(11-17(27)12-19(29-21)15-7-3-1-4-8-15)13-20(30-22(28,25)26)16-9-5-2-6-10-16/h1-14H.
What are the key properties of 4,4,14,14-tetrafluoro-6,12-diphenyl-5,13-dioxa-1,3-diazonia-4,14-diboranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,11-pentaene?
4,4,14,14-tetrafluoro-6,12-diphenyl-5,13-dioxa-1,3-diazonia-4,14-diboranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,11-pentaene has a molecular weight of 411.96 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,14,14-tetrafluoro-6,12-diphenyl-5,13-dioxa-1,3-diazonia-4,14-diboranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,11-pentaene is sourced from PubChem (CID 71812554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).