11-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-6,16-diphenyl-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

C33H17BF8N2O2 — CID 169306727

IUPAC11-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-6,16-diphenyl-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(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C2C=c3oc(-c4ccccc4)cc3=[N+]21
InChIInChI=1S/C33H17BF8N2O2/c35-32(36,37)21-11-20(12-22(13-21)33(38,39)40)31-25-16-29-23(14-27(45-29)18-7-3-1-4-8-18)43(25)34(41,42)44-24-15-28(19-9-5-2-6-10-19)46-30(24)17-26(31)44/h1-17H
InChIKeyUKLBAZDCJDCOLD-UHFFFAOYSA-N
MW636.31 g/mol
LogP8.18
Rot. Bonds3

About 11-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-6,16-diphenyl-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

11-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-6,16-diphenyl-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 169306727) has the molecular formula C33H17BF8N2O2 and a molecular weight of 636.31 g/mol. Its IUPAC name is 11-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-6,16-diphenyl-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 Name11-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-6,16-diphenyl-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 CID169306727
Molecular FormulaC33H17BF8N2O2
Molecular Weight636.31 g/mol
Exact Mass636.13
IUPAC Name11-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-6,16-diphenyl-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(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C2C=c3oc(-c4ccccc4)cc3=[N+]21
InChIInChI=1S/C33H17BF8N2O2/c35-32(36,37)21-11-20(12-22(13-21)33(38,39)40)31-25-16-29-23(14-27(45-29)18-7-3-1-4-8-18)43(25)34(41,42)44-24-15-28(19-9-5-2-6-10-19)46-30(24)17-26(31)44/h1-17H
InChIKeyUKLBAZDCJDCOLD-UHFFFAOYSA-N
XLogP8.18
TPSA34.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.31
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-6,16-diphenyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-6,16-diphenyl-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 11-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-6,16-diphenyl-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 169306727) is 11-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-6,16-diphenyl-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 11-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-6,16-diphenyl-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 11-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-6,16-diphenyl-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(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C2C=c3oc(-c4ccccc4)cc3=[N+]21.
What is the InChIKey of 11-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-6,16-diphenyl-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 UKLBAZDCJDCOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H17BF8N2O2/c35-32(36,37)21-11-20(12-22(13-21)33(38,39)40)31-25-16-29-23(14-27(45-29)18-7-3-1-4-8-18)43(25)34(41,42)44-24-15-28(19-9-5-2-6-10-19)46-30(24)17-26(31)44/h1-17H.
What are the key properties of 11-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-6,16-diphenyl-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?
11-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-6,16-diphenyl-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 636.31 g/mol, XLogP of 8.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-6,16-diphenyl-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 169306727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).