(1R)-1-phenyl-7-[3-(trifluoromethyl)phenyl]-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene

C28H18BF3N2O — CID 166642911

IUPAC(1R)-1-phenyl-7-[3-(trifluoromethyl)phenyl]-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene
SMILESFC(F)(F)c1cccc(C2=C3C=CC=[N+]3[B@-]3(c4ccccc4)Oc4ccccc4-c4ccc2n43)c1
InChIInChI=1S/C28H18BF3N2O/c30-28(31,32)20-9-6-8-19(18-20)27-24-13-7-17-33(24)29(21-10-2-1-3-11-21)34-23(15-16-25(27)34)22-12-4-5-14-26(22)35-29/h1-18H/t29-/m0/s1
InChIKeyJPSXFUWHMRLBAB-LJAQVGFWSA-N
MW466.27 g/mol
LogP5.69
Rot. Bonds2

About (1R)-1-phenyl-7-[3-(trifluoromethyl)phenyl]-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene

(1R)-1-phenyl-7-[3-(trifluoromethyl)phenyl]-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene (PubChem CID 166642911) has the molecular formula C28H18BF3N2O and a molecular weight of 466.27 g/mol. Its IUPAC name is (1R)-1-phenyl-7-[3-(trifluoromethyl)phenyl]-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene.

Molecular Properties

Compound Name(1R)-1-phenyl-7-[3-(trifluoromethyl)phenyl]-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene
PubChem CID166642911
Molecular FormulaC28H18BF3N2O
Molecular Weight466.27 g/mol
Exact Mass466.15
IUPAC Name(1R)-1-phenyl-7-[3-(trifluoromethyl)phenyl]-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene
SMILESFC(F)(F)c1cccc(C2=C3C=CC=[N+]3[B@-]3(c4ccccc4)Oc4ccccc4-c4ccc2n43)c1
InChIInChI=1S/C28H18BF3N2O/c30-28(31,32)20-9-6-8-19(18-20)27-24-13-7-17-33(24)29(21-10-2-1-3-11-21)34-23(15-16-25(27)34)22-12-4-5-14-26(22)35-29/h1-18H/t29-/m0/s1
InChIKeyJPSXFUWHMRLBAB-LJAQVGFWSA-N
XLogP5.69
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.27
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-phenyl-7-[3-(trifluoromethyl)phenyl]-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene?
The IUPAC name of (1R)-1-phenyl-7-[3-(trifluoromethyl)phenyl]-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene (CID 166642911) is (1R)-1-phenyl-7-[3-(trifluoromethyl)phenyl]-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene.
What is the SMILES notation for (1R)-1-phenyl-7-[3-(trifluoromethyl)phenyl]-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene?
The canonical SMILES for (1R)-1-phenyl-7-[3-(trifluoromethyl)phenyl]-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene is FC(F)(F)c1cccc(C2=C3C=CC=[N+]3[B@-]3(c4ccccc4)Oc4ccccc4-c4ccc2n43)c1.
What is the InChIKey of (1R)-1-phenyl-7-[3-(trifluoromethyl)phenyl]-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene?
The InChIKey is JPSXFUWHMRLBAB-LJAQVGFWSA-N. The full InChI is InChI=1S/C28H18BF3N2O/c30-28(31,32)20-9-6-8-19(18-20)27-24-13-7-17-33(24)29(21-10-2-1-3-11-21)34-23(15-16-25(27)34)22-12-4-5-14-26(22)35-29/h1-18H/t29-/m0/s1.
What are the key properties of (1R)-1-phenyl-7-[3-(trifluoromethyl)phenyl]-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene?
(1R)-1-phenyl-7-[3-(trifluoromethyl)phenyl]-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene has a molecular weight of 466.27 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-phenyl-7-[3-(trifluoromethyl)phenyl]-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene is sourced from PubChem (CID 166642911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).