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

C25H23BF2N2OS — CID 140807846

IUPAC2,2-difluoro-4-[(E)-2-[4-(2-methylpropoxy)phenyl]ethenyl]-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC(C)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIInChI=1S/C25H23BF2N2OS/c1-18(2)17-31-23-12-6-19(7-13-23)5-8-20-9-10-21-16-22-11-14-24(25-4-3-15-32-25)30(22)26(27,28)29(20)21/h3-16,18H,17H2,1-2H3/b8-5+
InChIKeyKUZCHHQPLDGTMC-VMPITWQZSA-N
MW448.35 g/mol
LogP6.40
Rot. Bonds6

About 2,2-difluoro-4-[(E)-2-[4-(2-methylpropoxy)phenyl]ethenyl]-12-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-4-[(E)-2-[4-(2-methylpropoxy)phenyl]ethenyl]-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 140807846) has the molecular formula C25H23BF2N2OS and a molecular weight of 448.35 g/mol. Its IUPAC name is 2,2-difluoro-4-[(E)-2-[4-(2-methylpropoxy)phenyl]ethenyl]-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 Name2,2-difluoro-4-[(E)-2-[4-(2-methylpropoxy)phenyl]ethenyl]-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID140807846
Molecular FormulaC25H23BF2N2OS
Molecular Weight448.35 g/mol
Exact Mass448.16
IUPAC Name2,2-difluoro-4-[(E)-2-[4-(2-methylpropoxy)phenyl]ethenyl]-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC(C)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIInChI=1S/C25H23BF2N2OS/c1-18(2)17-31-23-12-6-19(7-13-23)5-8-20-9-10-21-16-22-11-14-24(25-4-3-15-32-25)30(22)26(27,28)29(20)21/h3-16,18H,17H2,1-2H3/b8-5+
InChIKeyKUZCHHQPLDGTMC-VMPITWQZSA-N
XLogP6.40
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.35
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-4-[(E)-2-[4-(2-methylpropoxy)phenyl]ethenyl]-12-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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Related Compounds

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BD140
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CID 102491049
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
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
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CID 25164039
3-[12-[(E)-2-[4-(3-carboxypropoxy)phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium
CID 59523528
N-(5-aminopentyl)-2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetamide
CID 59832142
2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-N-[5-(propan-2-ylamino)pentyl]acetamide
CID 59832146
1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-3-methylbutan-2-one
CID 59832151
3-[12-[2-[4-(3-Carboxypropoxy)phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium
CID 72315390

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-[(E)-2-[4-(2-methylpropoxy)phenyl]ethenyl]-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 2,2-difluoro-4-[(E)-2-[4-(2-methylpropoxy)phenyl]ethenyl]-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 140807846) is 2,2-difluoro-4-[(E)-2-[4-(2-methylpropoxy)phenyl]ethenyl]-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 2,2-difluoro-4-[(E)-2-[4-(2-methylpropoxy)phenyl]ethenyl]-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 2,2-difluoro-4-[(E)-2-[4-(2-methylpropoxy)phenyl]ethenyl]-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CC(C)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1.
What is the InChIKey of 2,2-difluoro-4-[(E)-2-[4-(2-methylpropoxy)phenyl]ethenyl]-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 KUZCHHQPLDGTMC-VMPITWQZSA-N. The full InChI is InChI=1S/C25H23BF2N2OS/c1-18(2)17-31-23-12-6-19(7-13-23)5-8-20-9-10-21-16-22-11-14-24(25-4-3-15-32-25)30(22)26(27,28)29(20)21/h3-16,18H,17H2,1-2H3/b8-5+.
What are the key properties of 2,2-difluoro-4-[(E)-2-[4-(2-methylpropoxy)phenyl]ethenyl]-12-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-4-[(E)-2-[4-(2-methylpropoxy)phenyl]ethenyl]-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 448.35 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-[(E)-2-[4-(2-methylpropoxy)phenyl]ethenyl]-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 140807846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).