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

C21H17BF2N2OS — CID 145187212

IUPAC12-(4-ethoxyphenyl)-2,2-difluoro-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCCOc1ccc(C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1
InChIInChI=1S/C21H17BF2N2OS/c1-2-27-18-9-5-15(6-10-18)19-11-7-16-14-17-8-12-20(21-4-3-13-28-21)26(17)22(23,24)25(16)19/h3-14H,2H2,1H3
InChIKeyDMBQSHXPSICGFK-UHFFFAOYSA-N
MW394.26 g/mol
LogP5.26
Rot. Bonds4

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

12-(4-ethoxyphenyl)-2,2-difluoro-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 145187212) has the molecular formula C21H17BF2N2OS and a molecular weight of 394.26 g/mol. Its IUPAC name is 12-(4-ethoxyphenyl)-2,2-difluoro-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 Name12-(4-ethoxyphenyl)-2,2-difluoro-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID145187212
Molecular FormulaC21H17BF2N2OS
Molecular Weight394.26 g/mol
Exact Mass394.11
IUPAC Name12-(4-ethoxyphenyl)-2,2-difluoro-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCCOc1ccc(C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1
InChIInChI=1S/C21H17BF2N2OS/c1-2-27-18-9-5-15(6-10-18)19-11-7-16-14-17-8-12-20(21-4-3-13-28-21)26(17)22(23,24)25(16)19/h3-14H,2H2,1H3
InChIKeyDMBQSHXPSICGFK-UHFFFAOYSA-N
XLogP5.26
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.26
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 12-(4-ethoxyphenyl)-2,2-difluoro-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 12-(4-ethoxyphenyl)-2,2-difluoro-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 145187212) is 12-(4-ethoxyphenyl)-2,2-difluoro-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 12-(4-ethoxyphenyl)-2,2-difluoro-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 12-(4-ethoxyphenyl)-2,2-difluoro-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CCOc1ccc(C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1.
What is the InChIKey of 12-(4-ethoxyphenyl)-2,2-difluoro-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 DMBQSHXPSICGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BF2N2OS/c1-2-27-18-9-5-15(6-10-18)19-11-7-16-14-17-8-12-20(21-4-3-13-28-21)26(17)22(23,24)25(16)19/h3-14H,2H2,1H3.
What are the key properties of 12-(4-ethoxyphenyl)-2,2-difluoro-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
12-(4-ethoxyphenyl)-2,2-difluoro-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 394.26 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-ethoxyphenyl)-2,2-difluoro-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 145187212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).