8-chloro-2,2-diphenyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene

C25H17BClF3N2O — CID 139165580

IUPAC8-chloro-2,2-diphenyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
SMILESFC(F)(F)c1ccc(C2=Cc3cc(Cl)nc[n+]3[B-](c3ccccc3)(c3ccccc3)O2)cc1
InChIInChI=1S/C25H17BClF3N2O/c27-24-16-22-15-23(18-11-13-19(14-12-18)25(28,29)30)33-26(32(22)17-31-24,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-17H
InChIKeyJEZATTRXNOXOLL-UHFFFAOYSA-N
MW464.68 g/mol
LogP4.67
Rot. Bonds3

About 8-chloro-2,2-diphenyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene

8-chloro-2,2-diphenyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene (PubChem CID 139165580) has the molecular formula C25H17BClF3N2O and a molecular weight of 464.68 g/mol. Its IUPAC name is 8-chloro-2,2-diphenyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene.

Molecular Properties

Compound Name8-chloro-2,2-diphenyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
PubChem CID139165580
Molecular FormulaC25H17BClF3N2O
Molecular Weight464.68 g/mol
Exact Mass464.11
IUPAC Name8-chloro-2,2-diphenyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
SMILESFC(F)(F)c1ccc(C2=Cc3cc(Cl)nc[n+]3[B-](c3ccccc3)(c3ccccc3)O2)cc1
InChIInChI=1S/C25H17BClF3N2O/c27-24-16-22-15-23(18-11-13-19(14-12-18)25(28,29)30)33-26(32(22)17-31-24,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-17H
InChIKeyJEZATTRXNOXOLL-UHFFFAOYSA-N
XLogP4.67
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.68
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-chloro-2,2-diphenyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene with MolForge

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Related Compounds

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
4-(8-chloro-2,2-difluoro-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline
CID 71812553
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
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-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
pyrimidine_mono_H_BPh2
CID 139165579
pyrimidine_mono_CN_BPh2
CID 139165581
pyrimidine_mono_NMe2_BPh2
CID 139165583
[(Z)-2-(6-chloropyrimidin-4-yl)-1-phenylethenoxy]-difluoroborane
CID 102231724
[(Z)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-difluoroborane
CID 102231726
[(E)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-diphenylborane
CID 177481639

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2,2-diphenyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
The IUPAC name of 8-chloro-2,2-diphenyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene (CID 139165580) is 8-chloro-2,2-diphenyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene.
What is the SMILES notation for 8-chloro-2,2-diphenyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
The canonical SMILES for 8-chloro-2,2-diphenyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene is FC(F)(F)c1ccc(C2=Cc3cc(Cl)nc[n+]3[B-](c3ccccc3)(c3ccccc3)O2)cc1.
What is the InChIKey of 8-chloro-2,2-diphenyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
The InChIKey is JEZATTRXNOXOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BClF3N2O/c27-24-16-22-15-23(18-11-13-19(14-12-18)25(28,29)30)33-26(32(22)17-31-24,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-17H.
What are the key properties of 8-chloro-2,2-diphenyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
8-chloro-2,2-diphenyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene has a molecular weight of 464.68 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,2-diphenyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene is sourced from PubChem (CID 139165580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).