2,2-difluoro-6,11,16-tris(3-fluorophenyl)-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

C31H16BF5N2O2 — CID 169306726

IUPAC2,2-difluoro-6,11,16-tris(3-fluorophenyl)-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
SMILESFc1cccc(C2=C3C=c4oc(-c5cccc(F)c5)cc4=[N+]3[B-](F)(F)n3c2cc2oc(-c4cccc(F)c4)cc23)c1
InChIInChI=1S/C31H16BF5N2O2/c33-20-7-1-4-17(10-20)27-13-23-29(40-27)15-25-31(19-6-3-9-22(35)12-19)26-16-30-24(39(26)32(36,37)38(23)25)14-28(41-30)18-5-2-8-21(34)11-18/h1-16H
InChIKeyZXLSHGGDAXDZNX-UHFFFAOYSA-N
MW554.28 g/mol
LogP6.56
Rot. Bonds3

About 2,2-difluoro-6,11,16-tris(3-fluorophenyl)-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-6,11,16-tris(3-fluorophenyl)-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 169306726) has the molecular formula C31H16BF5N2O2 and a molecular weight of 554.28 g/mol. Its IUPAC name is 2,2-difluoro-6,11,16-tris(3-fluorophenyl)-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-6,11,16-tris(3-fluorophenyl)-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 CID169306726
Molecular FormulaC31H16BF5N2O2
Molecular Weight554.28 g/mol
Exact Mass554.12
IUPAC Name2,2-difluoro-6,11,16-tris(3-fluorophenyl)-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
SMILESFc1cccc(C2=C3C=c4oc(-c5cccc(F)c5)cc4=[N+]3[B-](F)(F)n3c2cc2oc(-c4cccc(F)c4)cc23)c1
InChIInChI=1S/C31H16BF5N2O2/c33-20-7-1-4-17(10-20)27-13-23-29(40-27)15-25-31(19-6-3-9-22(35)12-19)26-16-30-24(39(26)32(36,37)38(23)25)14-28(41-30)18-5-2-8-21(34)11-18/h1-16H
InChIKeyZXLSHGGDAXDZNX-UHFFFAOYSA-N
XLogP6.56
TPSA34.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.28
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-6,11,16-tris(3-fluorophenyl)-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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Related Compounds

2,4-Diphenyl-[1]benzofuro[3,2-b]pyridine
CID 137633581
10-(4-Fluorophenyl)-[1]benzofuro[3,2-b]indole
CID 102360865
2,2-Difluoro-6,16-bis(4-methoxyphenyl)-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 101838395
10-Phenyl-[1]benzofuro[3,2-b]indole
CID 89704069
4-(2,8-Bis(4-methoxyphenyl)-difuro[2,3-b]-[3,2-g]-5,5-difluoro-5-bora-3a,4a-diaza-s-indacene-11-yl)benzoic acid succinimidyl ester
CID 71563356
2-Phenyl-5-(trifluoromethyl)furo[3,2-b]pyridine
CID 72771061
2,2-Difluoro-6,16-dimethyl-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 101838393
4-Benzyl-2-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyrrole
CID 129696377
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 135070087
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
2,2-Difluoro-6,16-bis(4-methylphenyl)-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 139125567
2,2-Difluoro-15-(4-iodophenyl)-11,19-dioxa-3-aza-1-azonia-2-boranuidaheptacyclo[14.10.0.03,14.04,12.05,10.018,26.020,25]hexacosa-1(26),4(12),5,7,9,13,15,17,20,22,24-undecaene
CID 139251148

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6,11,16-tris(3-fluorophenyl)-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-6,11,16-tris(3-fluorophenyl)-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 169306726) is 2,2-difluoro-6,11,16-tris(3-fluorophenyl)-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-6,11,16-tris(3-fluorophenyl)-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-6,11,16-tris(3-fluorophenyl)-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 Fc1cccc(C2=C3C=c4oc(-c5cccc(F)c5)cc4=[N+]3[B-](F)(F)n3c2cc2oc(-c4cccc(F)c4)cc23)c1.
What is the InChIKey of 2,2-difluoro-6,11,16-tris(3-fluorophenyl)-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 ZXLSHGGDAXDZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16BF5N2O2/c33-20-7-1-4-17(10-20)27-13-23-29(40-27)15-25-31(19-6-3-9-22(35)12-19)26-16-30-24(39(26)32(36,37)38(23)25)14-28(41-30)18-5-2-8-21(34)11-18/h1-16H.
What are the key properties of 2,2-difluoro-6,11,16-tris(3-fluorophenyl)-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-6,11,16-tris(3-fluorophenyl)-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 554.28 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6,11,16-tris(3-fluorophenyl)-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 169306726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).