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

C20H15BF2N2OS — CID 123851157

IUPAC2,2-difluoro-12-(4-methoxyphenyl)-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1ccc(C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1
InChIInChI=1S/C20H15BF2N2OS/c1-26-17-8-4-14(5-9-17)18-10-6-15-13-16-7-11-19(20-3-2-12-27-20)25(16)21(22,23)24(15)18/h2-13H,1H3
InChIKeyJUIHAIRHFKAJCC-UHFFFAOYSA-N
MW380.23 g/mol
LogP4.87
Rot. Bonds3

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

2,2-difluoro-12-(4-methoxyphenyl)-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 123851157) has the molecular formula C20H15BF2N2OS and a molecular weight of 380.23 g/mol. Its IUPAC name is 2,2-difluoro-12-(4-methoxyphenyl)-4-thiophen-2-yl-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-12-(4-methoxyphenyl)-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID123851157
Molecular FormulaC20H15BF2N2OS
Molecular Weight380.23 g/mol
Exact Mass380.10
IUPAC Name2,2-difluoro-12-(4-methoxyphenyl)-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1ccc(C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1
InChIInChI=1S/C20H15BF2N2OS/c1-26-17-8-4-14(5-9-17)18-10-6-15-13-16-7-11-19(20-3-2-12-27-20)25(16)21(22,23)24(15)18/h2-13H,1H3
InChIKeyJUIHAIRHFKAJCC-UHFFFAOYSA-N
XLogP4.87
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-12-(4-methoxyphenyl)-4-thiophen-2-yl-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-12-(4-methoxyphenyl)-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 123851157) is 2,2-difluoro-12-(4-methoxyphenyl)-4-thiophen-2-yl-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-12-(4-methoxyphenyl)-4-thiophen-2-yl-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-12-(4-methoxyphenyl)-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is COc1ccc(C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1.
What is the InChIKey of 2,2-difluoro-12-(4-methoxyphenyl)-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is JUIHAIRHFKAJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BF2N2OS/c1-26-17-8-4-14(5-9-17)18-10-6-15-13-16-7-11-19(20-3-2-12-27-20)25(16)21(22,23)24(15)18/h2-13H,1H3.
What are the key properties of 2,2-difluoro-12-(4-methoxyphenyl)-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-12-(4-methoxyphenyl)-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 380.23 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-12-(4-methoxyphenyl)-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 123851157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).