2,2-difluoro-11-(3-fluoro-5-isocyanophenyl)-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

C32H17BF3N3O2 — CID 169306734

IUPAC2,2-difluoro-11-(3-fluoro-5-isocyanophenyl)-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
SMILES[C-]#[N+]c1cc(F)cc(C2=C3C=c4oc(-c5ccccc5)cc4=[N+]3[B-](F)(F)n3c2cc2oc(-c4ccccc4)cc23)c1
InChIInChI=1S/C32H17BF3N3O2/c1-37-23-13-21(12-22(34)14-23)32-26-17-30-24(15-28(40-30)19-8-4-2-5-9-19)38(26)33(35,36)39-25-16-29(20-10-6-3-7-11-20)41-31(25)18-27(32)39/h2-18H
InChIKeyKFMRWIXYCLMPPS-UHFFFAOYSA-N
MW543.31 g/mol
LogP6.83
Rot. Bonds3

About 2,2-difluoro-11-(3-fluoro-5-isocyanophenyl)-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

2,2-difluoro-11-(3-fluoro-5-isocyanophenyl)-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 169306734) has the molecular formula C32H17BF3N3O2 and a molecular weight of 543.31 g/mol. Its IUPAC name is 2,2-difluoro-11-(3-fluoro-5-isocyanophenyl)-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 Name2,2-difluoro-11-(3-fluoro-5-isocyanophenyl)-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 CID169306734
Molecular FormulaC32H17BF3N3O2
Molecular Weight543.31 g/mol
Exact Mass543.14
IUPAC Name2,2-difluoro-11-(3-fluoro-5-isocyanophenyl)-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
SMILES[C-]#[N+]c1cc(F)cc(C2=C3C=c4oc(-c5ccccc5)cc4=[N+]3[B-](F)(F)n3c2cc2oc(-c4ccccc4)cc23)c1
InChIInChI=1S/C32H17BF3N3O2/c1-37-23-13-21(12-22(34)14-23)32-26-17-30-24(15-28(40-30)19-8-4-2-5-9-19)38(26)33(35,36)39-25-16-29(20-10-6-3-7-11-20)41-31(25)18-27(32)39/h2-18H
InChIKeyKFMRWIXYCLMPPS-UHFFFAOYSA-N
XLogP6.83
TPSA38.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.31
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-11-(3-fluoro-5-isocyanophenyl)-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

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Related Compounds

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
2,2-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
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
3,19-Bis(4-fluorophenyl)-11-oxa-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 164670071
2,2-Difluoro-6,16-bis(4-methoxyphenyl)-11-(1,1,2,2,2-pentafluoroethyl)-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 168339936
2,2-Difluoro-11-(1,1,2,2,3,3,3-heptafluoropropyl)-6,16-bis(4-methoxyphenyl)-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 168339937

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-11-(3-fluoro-5-isocyanophenyl)-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 2,2-difluoro-11-(3-fluoro-5-isocyanophenyl)-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 169306734) is 2,2-difluoro-11-(3-fluoro-5-isocyanophenyl)-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 2,2-difluoro-11-(3-fluoro-5-isocyanophenyl)-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 2,2-difluoro-11-(3-fluoro-5-isocyanophenyl)-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 [C-]#[N+]c1cc(F)cc(C2=C3C=c4oc(-c5ccccc5)cc4=[N+]3[B-](F)(F)n3c2cc2oc(-c4ccccc4)cc23)c1.
What is the InChIKey of 2,2-difluoro-11-(3-fluoro-5-isocyanophenyl)-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 KFMRWIXYCLMPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17BF3N3O2/c1-37-23-13-21(12-22(34)14-23)32-26-17-30-24(15-28(40-30)19-8-4-2-5-9-19)38(26)33(35,36)39-25-16-29(20-10-6-3-7-11-20)41-31(25)18-27(32)39/h2-18H.
What are the key properties of 2,2-difluoro-11-(3-fluoro-5-isocyanophenyl)-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?
2,2-difluoro-11-(3-fluoro-5-isocyanophenyl)-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 543.31 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-11-(3-fluoro-5-isocyanophenyl)-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 169306734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).