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

C56H36B2F10N4O4 — CID 139125567

IUPAC2,2-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
SMILESCc1ccc(-c2cc3c(o2)=CC2=C(C(F)(F)F)c4cc5oc(-c6ccc(C)cc6)cc5n4[B-](F)(F)[N+]=32)cc1.Cc1ccc(-c2cc3c(o2)=CC2=C(C(F)(F)F)c4cc5oc(-c6ccc(C)cc6)cc5n4[B-](F)(F)[N+]=32)cc1
InChIInChI=1S/2C28H18BF5N2O2/c2*1-15-3-7-17(8-4-15)23-11-19-25(37-23)13-21-27(28(30,31)32)22-14-26-20(36(22)29(33,34)35(19)21)12-24(38-26)18-9-5-16(2)6-10-18/h2*3-14H,1-2H3
InChIKeyOSXSBUDYLSTAJY-UHFFFAOYSA-N
MW1040.53 g/mol
LogP12.55
Rot. Bonds4

About 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

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 (PubChem CID 139125567) has the molecular formula C56H36B2F10N4O4 and a molecular weight of 1040.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID139125567
Molecular FormulaC56H36B2F10N4O4
Molecular Weight1040.53 g/mol
Exact Mass1040.28
IUPAC Name2,2-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
SMILESCc1ccc(-c2cc3c(o2)=CC2=C(C(F)(F)F)c4cc5oc(-c6ccc(C)cc6)cc5n4[B-](F)(F)[N+]=32)cc1.Cc1ccc(-c2cc3c(o2)=CC2=C(C(F)(F)F)c4cc5oc(-c6ccc(C)cc6)cc5n4[B-](F)(F)[N+]=32)cc1
InChIInChI=1S/2C28H18BF5N2O2/c2*1-15-3-7-17(8-4-15)23-11-19-25(37-23)13-21-27(28(30,31)32)22-14-26-20(36(22)29(33,34)35(19)21)12-24(38-26)18-9-5-16(2)6-10-18/h2*3-14H,1-2H3
InChIKeyOSXSBUDYLSTAJY-UHFFFAOYSA-N
XLogP12.55
TPSA68.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.53
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2cc3c(o2)=CC2=C(C(F)(F)F)c4cc5oc(-c6ccc(C)cc6)cc5n4[B-](F)(F)[N+]=32)cc1.Cc1ccc(-c2cc3c(o2)=CC2=C(C(F)(F)F)c4cc5oc(-c6ccc(C)cc6)cc5n4[B-](F)(F)[N+]=32)cc1.
What is the InChIKey of 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?
The InChIKey is OSXSBUDYLSTAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H18BF5N2O2/c2*1-15-3-7-17(8-4-15)23-11-19-25(37-23)13-21-27(28(30,31)32)22-14-26-20(36(22)29(33,34)35(19)21)12-24(38-26)18-9-5-16(2)6-10-18/h2*3-14H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1040.53 g/mol, XLogP of 12.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139125567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).