11-(3,4-difluorophenyl)-2,2-difluoro-6,16-bis(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

C31H15BF6N2O2 — CID 169306725

IUPAC11-(3,4-difluorophenyl)-2,2-difluoro-6,16-bis(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(-c2cc3c(o2)=CC2=C(c4ccc(F)c(F)c4)c4cc5oc(-c6cccc(F)c6)cc5n4[B-](F)(F)[N+]=32)c1
InChIInChI=1S/C31H15BF6N2O2/c33-19-5-1-3-16(9-19)27-12-23-29(41-27)14-25-31(18-7-8-21(35)22(36)11-18)26-15-30-24(40(26)32(37,38)39(23)25)13-28(42-30)17-4-2-6-20(34)10-17/h1-15H
InChIKeyMSFDGUIANSWKKU-UHFFFAOYSA-N
MW572.27 g/mol
LogP6.70
Rot. Bonds3

About 11-(3,4-difluorophenyl)-2,2-difluoro-6,16-bis(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

11-(3,4-difluorophenyl)-2,2-difluoro-6,16-bis(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 169306725) has the molecular formula C31H15BF6N2O2 and a molecular weight of 572.27 g/mol. Its IUPAC name is 11-(3,4-difluorophenyl)-2,2-difluoro-6,16-bis(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 Name11-(3,4-difluorophenyl)-2,2-difluoro-6,16-bis(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 CID169306725
Molecular FormulaC31H15BF6N2O2
Molecular Weight572.27 g/mol
Exact Mass572.11
IUPAC Name11-(3,4-difluorophenyl)-2,2-difluoro-6,16-bis(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(-c2cc3c(o2)=CC2=C(c4ccc(F)c(F)c4)c4cc5oc(-c6cccc(F)c6)cc5n4[B-](F)(F)[N+]=32)c1
InChIInChI=1S/C31H15BF6N2O2/c33-19-5-1-3-16(9-19)27-12-23-29(41-27)14-25-31(18-7-8-21(35)22(36)11-18)26-15-30-24(40(26)32(37,38)39(23)25)13-28(42-30)17-4-2-6-20(34)10-17/h1-15H
InChIKeyMSFDGUIANSWKKU-UHFFFAOYSA-N
XLogP6.70
TPSA34.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.27
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-(3,4-difluorophenyl)-2,2-difluoro-6,16-bis(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-Fluoro-11-phenylmethoxyindolo[1,2-a]indol-10-one
CID 135016012
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

Frequently Asked Questions

What is the IUPAC name of 11-(3,4-difluorophenyl)-2,2-difluoro-6,16-bis(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 11-(3,4-difluorophenyl)-2,2-difluoro-6,16-bis(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 169306725) is 11-(3,4-difluorophenyl)-2,2-difluoro-6,16-bis(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 11-(3,4-difluorophenyl)-2,2-difluoro-6,16-bis(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 11-(3,4-difluorophenyl)-2,2-difluoro-6,16-bis(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(-c2cc3c(o2)=CC2=C(c4ccc(F)c(F)c4)c4cc5oc(-c6cccc(F)c6)cc5n4[B-](F)(F)[N+]=32)c1.
What is the InChIKey of 11-(3,4-difluorophenyl)-2,2-difluoro-6,16-bis(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 MSFDGUIANSWKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H15BF6N2O2/c33-19-5-1-3-16(9-19)27-12-23-29(41-27)14-25-31(18-7-8-21(35)22(36)11-18)26-15-30-24(40(26)32(37,38)39(23)25)13-28(42-30)17-4-2-6-20(34)10-17/h1-15H.
What are the key properties of 11-(3,4-difluorophenyl)-2,2-difluoro-6,16-bis(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?
11-(3,4-difluorophenyl)-2,2-difluoro-6,16-bis(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 572.27 g/mol, XLogP of 6.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-difluorophenyl)-2,2-difluoro-6,16-bis(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 169306725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).