[(5Z)-2-(4-ethoxyphenyl)-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane

C21H18BF2N2OS+ — CID 145065468

IUPAC[(5Z)-2-(4-ethoxyphenyl)-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane
SMILESCCOc1ccc(C2=[N+](B(F)F)/C(=C\c3ccc(-c4cccs4)[nH]3)C=C2)cc1
InChIInChI=1S/C21H17BF2N2OS/c1-2-27-18-9-5-15(6-10-18)20-12-8-17(26(20)22(23)24)14-16-7-11-19(25-16)21-4-3-13-28-21/h3-14H,2H2,1H3/p+1
InChIKeyFHIAJHKOOQTBGG-UHFFFAOYSA-O
MW395.26 g/mol
LogP5.48
Rot. Bonds6

About [(5Z)-2-(4-ethoxyphenyl)-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane

[(5Z)-2-(4-ethoxyphenyl)-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane (PubChem CID 145065468) has the molecular formula C21H18BF2N2OS+ and a molecular weight of 395.26 g/mol. Its IUPAC name is [(5Z)-2-(4-ethoxyphenyl)-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane.

Molecular Properties

Compound Name[(5Z)-2-(4-ethoxyphenyl)-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane
PubChem CID145065468
Molecular FormulaC21H18BF2N2OS+
Molecular Weight395.26 g/mol
Exact Mass395.12
IUPAC Name[(5Z)-2-(4-ethoxyphenyl)-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane
SMILESCCOc1ccc(C2=[N+](B(F)F)/C(=C\c3ccc(-c4cccs4)[nH]3)C=C2)cc1
InChIInChI=1S/C21H17BF2N2OS/c1-2-27-18-9-5-15(6-10-18)20-12-8-17(26(20)22(23)24)14-16-7-11-19(25-16)21-4-3-13-28-21/h3-14H,2H2,1H3/p+1
InChIKeyFHIAJHKOOQTBGG-UHFFFAOYSA-O
XLogP5.48
TPSA28.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.26
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-(6-oxoheptyl)acetamide
CID 58763870
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
6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indole
CID 69096960
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
N-(5-aminopentyl)-2-[4-[5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetamide
CID 72573503
1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]propan-2-one
CID 89099630
2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-N-[5-(methylamino)pentyl]acetamide
CID 89099654

Frequently Asked Questions

What is the IUPAC name of [(5Z)-2-(4-ethoxyphenyl)-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane?
The IUPAC name of [(5Z)-2-(4-ethoxyphenyl)-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane (CID 145065468) is [(5Z)-2-(4-ethoxyphenyl)-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane.
What is the SMILES notation for [(5Z)-2-(4-ethoxyphenyl)-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane?
The canonical SMILES for [(5Z)-2-(4-ethoxyphenyl)-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane is CCOc1ccc(C2=[N+](B(F)F)/C(=C\c3ccc(-c4cccs4)[nH]3)C=C2)cc1.
What is the InChIKey of [(5Z)-2-(4-ethoxyphenyl)-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane?
The InChIKey is FHIAJHKOOQTBGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17BF2N2OS/c1-2-27-18-9-5-15(6-10-18)20-12-8-17(26(20)22(23)24)14-16-7-11-19(25-16)21-4-3-13-28-21/h3-14H,2H2,1H3/p+1.
What are the key properties of [(5Z)-2-(4-ethoxyphenyl)-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane?
[(5Z)-2-(4-ethoxyphenyl)-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane has a molecular weight of 395.26 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z)-2-(4-ethoxyphenyl)-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane is sourced from PubChem (CID 145065468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).