2,2-difluoro-8-phenyl-4,12-bis(thiophen-2-ylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C23H15BF2N2S4 — CID 139171853

IUPAC2,2-difluoro-8-phenyl-4,12-bis(thiophen-2-ylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESF[B-]1(F)n2c(Sc3cccs3)ccc2C(c2ccccc2)=C2C=CC(Sc3cccs3)=[N+]21
InChIInChI=1S/C23H15BF2N2S4/c25-24(26)27-17(10-12-19(27)31-21-8-4-14-29-21)23(16-6-2-1-3-7-16)18-11-13-20(28(18)24)32-22-9-5-15-30-22/h1-15H
InChIKeyQZGBXFXXGIBULV-UHFFFAOYSA-N
MW496.46 g/mol
LogP7.53
Rot. Bonds4

About 2,2-difluoro-8-phenyl-4,12-bis(thiophen-2-ylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2,2-difluoro-8-phenyl-4,12-bis(thiophen-2-ylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 139171853) has the molecular formula C23H15BF2N2S4 and a molecular weight of 496.46 g/mol. Its IUPAC name is 2,2-difluoro-8-phenyl-4,12-bis(thiophen-2-ylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name2,2-difluoro-8-phenyl-4,12-bis(thiophen-2-ylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID139171853
Molecular FormulaC23H15BF2N2S4
Molecular Weight496.46 g/mol
Exact Mass496.02
IUPAC Name2,2-difluoro-8-phenyl-4,12-bis(thiophen-2-ylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESF[B-]1(F)n2c(Sc3cccs3)ccc2C(c2ccccc2)=C2C=CC(Sc3cccs3)=[N+]21
InChIInChI=1S/C23H15BF2N2S4/c25-24(26)27-17(10-12-19(27)31-21-8-4-14-29-21)23(16-6-2-1-3-7-16)18-11-13-20(28(18)24)32-22-9-5-15-30-22/h1-15H
InChIKeyQZGBXFXXGIBULV-UHFFFAOYSA-N
XLogP7.53
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.46
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,2-difluoro-8-phenyl-4,12-bis(thiophen-2-ylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 2,2-difluoro-8-phenyl-4,12-bis(thiophen-2-ylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 139171853) is 2,2-difluoro-8-phenyl-4,12-bis(thiophen-2-ylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 2,2-difluoro-8-phenyl-4,12-bis(thiophen-2-ylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 2,2-difluoro-8-phenyl-4,12-bis(thiophen-2-ylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is F[B-]1(F)n2c(Sc3cccs3)ccc2C(c2ccccc2)=C2C=CC(Sc3cccs3)=[N+]21.
What is the InChIKey of 2,2-difluoro-8-phenyl-4,12-bis(thiophen-2-ylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is QZGBXFXXGIBULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BF2N2S4/c25-24(26)27-17(10-12-19(27)31-21-8-4-14-29-21)23(16-6-2-1-3-7-16)18-11-13-20(28(18)24)32-22-9-5-15-30-22/h1-15H.
What are the key properties of 2,2-difluoro-8-phenyl-4,12-bis(thiophen-2-ylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-8-phenyl-4,12-bis(thiophen-2-ylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 496.46 g/mol, XLogP of 7.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-8-phenyl-4,12-bis(thiophen-2-ylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 139171853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).