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

C23H19BF2N2OS — CID 123268104

IUPAC4-[2-(4-ethoxyphenyl)ethenyl]-2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCCOc1ccc(C=Cc2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIInChI=1S/C23H19BF2N2OS/c1-2-29-21-12-6-17(7-13-21)5-8-18-9-10-19-16-20-11-14-22(23-4-3-15-30-23)28(20)24(25,26)27(18)19/h3-16H,2H2,1H3
InChIKeyNUTQFEBKOGGSPV-UHFFFAOYSA-N
MW420.29 g/mol
LogP5.77
Rot. Bonds5

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

4-[2-(4-ethoxyphenyl)ethenyl]-2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 123268104) has the molecular formula C23H19BF2N2OS and a molecular weight of 420.29 g/mol. Its IUPAC name is 4-[2-(4-ethoxyphenyl)ethenyl]-2,2-difluoro-12-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 Name4-[2-(4-ethoxyphenyl)ethenyl]-2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID123268104
Molecular FormulaC23H19BF2N2OS
Molecular Weight420.29 g/mol
Exact Mass420.13
IUPAC Name4-[2-(4-ethoxyphenyl)ethenyl]-2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCCOc1ccc(C=Cc2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIInChI=1S/C23H19BF2N2OS/c1-2-29-21-12-6-17(7-13-21)5-8-18-9-10-19-16-20-11-14-22(23-4-3-15-30-23)28(20)24(25,26)27(18)19/h3-16H,2H2,1H3
InChIKeyNUTQFEBKOGGSPV-UHFFFAOYSA-N
XLogP5.77
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.29
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

difluoro-[2-(4-methoxyphenyl)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane
CID 139258906
1-(4-Methoxyphenyl)-5-phenyl-2,3-bis(2-thienyl)pyrrole
CID 395531
BD140
CID 72198885
4-[3,3,4,4,5,5-Hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile
CID 102084911
2-(4-Methoxyphenyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine
CID 102491049
4,4-Difluoro-3-[(4-methoxyphenyl)styryl]-1,5,7,8-tetramethyl-4-bora-3a,4a-diaza-s-indacene
CID 139070900
difluoro-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane
CID 139258911
2,2-difluoro-8-[(E)-2-(4-methoxyphenyl)ethenyl]-4,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 168305739
2,2-difluoro-8-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 168305740
10-(4-Ethoxyphenyl)-5,5-difluoro-1,3,7,9-tetramethyl-5H-dipyrrolo[1,2-c:2 inverted exclamation mark,1 inverted exclamation mark-f][1,3,2]diazaborinin-4-ium-5-uide
CID 168338780
3-phenylmethoxy-5-thiophen-2-yl-2-[(Z)-(5-undecylpyrrol-2-ylidene)methyl]-1H-pyrrole
CID 137629139
Boron, difluoro(methyl (4-(5-((5-(2-thienyl)-2H-pyrrol-2-ylidene)methyl)-1H-pyrrol-2-yl)phenoxy)acetato-N,N')difluoro-, (T-4)-
CID 25164039

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethoxyphenyl)ethenyl]-2,2-difluoro-12-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 4-[2-(4-ethoxyphenyl)ethenyl]-2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 123268104) is 4-[2-(4-ethoxyphenyl)ethenyl]-2,2-difluoro-12-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 4-[2-(4-ethoxyphenyl)ethenyl]-2,2-difluoro-12-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 4-[2-(4-ethoxyphenyl)ethenyl]-2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CCOc1ccc(C=Cc2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1.
What is the InChIKey of 4-[2-(4-ethoxyphenyl)ethenyl]-2,2-difluoro-12-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 NUTQFEBKOGGSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BF2N2OS/c1-2-29-21-12-6-17(7-13-21)5-8-18-9-10-19-16-20-11-14-22(23-4-3-15-30-23)28(20)24(25,26)27(18)19/h3-16H,2H2,1H3.
What are the key properties of 4-[2-(4-ethoxyphenyl)ethenyl]-2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
4-[2-(4-ethoxyphenyl)ethenyl]-2,2-difluoro-12-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 420.29 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethoxyphenyl)ethenyl]-2,2-difluoro-12-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 123268104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).