12-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]dodecanoic acid

C25H31BF2N2O2S — CID 11465599

IUPAC12-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCC1=N/C(=C\c2ccc(-c3cccs3)n2B(F)F)C=C1
InChIInChI=1S/C25H31BF2N2O2S/c27-26(28)30-22(16-17-23(30)24-12-10-18-33-24)19-21-15-14-20(29-21)11-8-6-4-2-1-3-5-7-9-13-25(31)32/h10,12,14-19H,1-9,11,13H2,(H,31,32)/b21-19-
InChIKeyCUXSBWMFQAWJJR-VZCXRCSSSA-N
MW472.41 g/mol
LogP7.72
Rot. Bonds15

About 12-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]dodecanoic acid

12-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]dodecanoic acid (PubChem CID 11465599) has the molecular formula C25H31BF2N2O2S and a molecular weight of 472.41 g/mol. Its IUPAC name is 12-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]dodecanoic acid.

Molecular Properties

Compound Name12-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]dodecanoic acid
PubChem CID11465599
Molecular FormulaC25H31BF2N2O2S
Molecular Weight472.41 g/mol
Exact Mass472.22
IUPAC Name12-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCC1=N/C(=C\c2ccc(-c3cccs3)n2B(F)F)C=C1
InChIInChI=1S/C25H31BF2N2O2S/c27-26(28)30-22(16-17-23(30)24-12-10-18-33-24)19-21-15-14-20(29-21)11-8-6-4-2-1-3-5-7-9-13-25(31)32/h10,12,14-19H,1-9,11,13H2,(H,31,32)/b21-19-
InChIKeyCUXSBWMFQAWJJR-VZCXRCSSSA-N
XLogP7.72
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.41
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]dodecanoic acid?
The IUPAC name of 12-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]dodecanoic acid (CID 11465599) is 12-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]dodecanoic acid.
What is the SMILES notation for 12-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]dodecanoic acid?
The canonical SMILES for 12-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]dodecanoic acid is O=C(O)CCCCCCCCCCCC1=N/C(=C\c2ccc(-c3cccs3)n2B(F)F)C=C1.
What is the InChIKey of 12-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]dodecanoic acid?
The InChIKey is CUXSBWMFQAWJJR-VZCXRCSSSA-N. The full InChI is InChI=1S/C25H31BF2N2O2S/c27-26(28)30-22(16-17-23(30)24-12-10-18-33-24)19-21-15-14-20(29-21)11-8-6-4-2-1-3-5-7-9-13-25(31)32/h10,12,14-19H,1-9,11,13H2,(H,31,32)/b21-19-.
What are the key properties of 12-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]dodecanoic acid?
12-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]dodecanoic acid has a molecular weight of 472.41 g/mol, XLogP of 7.72, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]dodecanoic acid is sourced from PubChem (CID 11465599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).