3,3-difluoro-9-phenyl-19-thia-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene

C21H13BF2N2S — CID 139094587

IUPAC3,3-difluoro-9-phenyl-19-thia-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene
SMILESF[B-]1(F)n2cccc2C(c2ccccc2)=C2C=c3c(sc4ccccc34)=[N+]21
InChIInChI=1S/C21H13BF2N2S/c23-22(24)25-12-6-10-17(25)20(14-7-2-1-3-8-14)18-13-16-15-9-4-5-11-19(15)27-21(16)26(18)22/h1-13H
InChIKeyOIWARDCRVKCGTN-UHFFFAOYSA-N
MW374.22 g/mol
LogP3.68
Rot. Bonds1

About 3,3-difluoro-9-phenyl-19-thia-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene

3,3-difluoro-9-phenyl-19-thia-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene (PubChem CID 139094587) has the molecular formula C21H13BF2N2S and a molecular weight of 374.22 g/mol. Its IUPAC name is 3,3-difluoro-9-phenyl-19-thia-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene.

Molecular Properties

Compound Name3,3-difluoro-9-phenyl-19-thia-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene
PubChem CID139094587
Molecular FormulaC21H13BF2N2S
Molecular Weight374.22 g/mol
Exact Mass374.09
IUPAC Name3,3-difluoro-9-phenyl-19-thia-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene
SMILESF[B-]1(F)n2cccc2C(c2ccccc2)=C2C=c3c(sc4ccccc34)=[N+]21
InChIInChI=1S/C21H13BF2N2S/c23-22(24)25-12-6-10-17(25)20(14-7-2-1-3-8-14)18-13-16-15-9-4-5-11-19(15)27-21(16)26(18)22/h1-13H
InChIKeyOIWARDCRVKCGTN-UHFFFAOYSA-N
XLogP3.68
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 53.68
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 3,3-difluoro-9-phenyl-19-thia-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene?
The IUPAC name of 3,3-difluoro-9-phenyl-19-thia-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene (CID 139094587) is 3,3-difluoro-9-phenyl-19-thia-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene.
What is the SMILES notation for 3,3-difluoro-9-phenyl-19-thia-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene?
The canonical SMILES for 3,3-difluoro-9-phenyl-19-thia-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene is F[B-]1(F)n2cccc2C(c2ccccc2)=C2C=c3c(sc4ccccc34)=[N+]21.
What is the InChIKey of 3,3-difluoro-9-phenyl-19-thia-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene?
The InChIKey is OIWARDCRVKCGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BF2N2S/c23-22(24)25-12-6-10-17(25)20(14-7-2-1-3-8-14)18-13-16-15-9-4-5-11-19(15)27-21(16)26(18)22/h1-13H.
What are the key properties of 3,3-difluoro-9-phenyl-19-thia-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene?
3,3-difluoro-9-phenyl-19-thia-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene has a molecular weight of 374.22 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-9-phenyl-19-thia-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene is sourced from PubChem (CID 139094587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).