2,2-difluoro-6,16-diphenyl-11-(trifluoromethyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene

C26H14BF5N2O2 — CID 139125566

IUPAC2,2-difluoro-6,16-diphenyl-11-(trifluoromethyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene
SMILESF[B-]1(F)n2c(cc3oc(-c4ccccc4)cc32)C(C(F)(F)F)=C2C=c3oc(-c4ccccc4)cc3=[N+]21
InChIInChI=1S/C26H14BF5N2O2/c28-26(29,30)25-19-13-23-17(11-21(35-23)15-7-3-1-4-8-15)33(19)27(31,32)34-18-12-22(16-9-5-2-6-10-16)36-24(18)14-20(25)34/h1-14H
InChIKeyGBJLSBAEOGUXBA-UHFFFAOYSA-N
MW492.21 g/mol
LogP5.66
Rot. Bonds2

About 2,2-difluoro-6,16-diphenyl-11-(trifluoromethyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene

2,2-difluoro-6,16-diphenyl-11-(trifluoromethyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene (PubChem CID 139125566) has the molecular formula C26H14BF5N2O2 and a molecular weight of 492.21 g/mol. Its IUPAC name is 2,2-difluoro-6,16-diphenyl-11-(trifluoromethyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene.

Molecular Properties

Compound Name2,2-difluoro-6,16-diphenyl-11-(trifluoromethyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene
PubChem CID139125566
Molecular FormulaC26H14BF5N2O2
Molecular Weight492.21 g/mol
Exact Mass492.11
IUPAC Name2,2-difluoro-6,16-diphenyl-11-(trifluoromethyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene
SMILESF[B-]1(F)n2c(cc3oc(-c4ccccc4)cc32)C(C(F)(F)F)=C2C=c3oc(-c4ccccc4)cc3=[N+]21
InChIInChI=1S/C26H14BF5N2O2/c28-26(29,30)25-19-13-23-17(11-21(35-23)15-7-3-1-4-8-15)33(19)27(31,32)34-18-12-22(16-9-5-2-6-10-16)36-24(18)14-20(25)34/h1-14H
InChIKeyGBJLSBAEOGUXBA-UHFFFAOYSA-N
XLogP5.66
TPSA34.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.21
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-6,16-diphenyl-11-(trifluoromethyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6,16-diphenyl-11-(trifluoromethyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene?
The IUPAC name of 2,2-difluoro-6,16-diphenyl-11-(trifluoromethyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene (CID 139125566) is 2,2-difluoro-6,16-diphenyl-11-(trifluoromethyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene.
What is the SMILES notation for 2,2-difluoro-6,16-diphenyl-11-(trifluoromethyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene?
The canonical SMILES for 2,2-difluoro-6,16-diphenyl-11-(trifluoromethyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene is F[B-]1(F)n2c(cc3oc(-c4ccccc4)cc32)C(C(F)(F)F)=C2C=c3oc(-c4ccccc4)cc3=[N+]21.
What is the InChIKey of 2,2-difluoro-6,16-diphenyl-11-(trifluoromethyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene?
The InChIKey is GBJLSBAEOGUXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14BF5N2O2/c28-26(29,30)25-19-13-23-17(11-21(35-23)15-7-3-1-4-8-15)33(19)27(31,32)34-18-12-22(16-9-5-2-6-10-16)36-24(18)14-20(25)34/h1-14H.
What are the key properties of 2,2-difluoro-6,16-diphenyl-11-(trifluoromethyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene?
2,2-difluoro-6,16-diphenyl-11-(trifluoromethyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene has a molecular weight of 492.21 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6,16-diphenyl-11-(trifluoromethyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene is sourced from PubChem (CID 139125566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).