difluoro-[5-[(1E)-2,2,2-trifluoro-1-thieno[3,2-b]pyrrol-5-ylideneethyl]thieno[3,2-b]pyrrol-4-yl]borane

C14H6BF5N2S2 — CID 139213363

IUPACdifluoro-[5-[(1E)-2,2,2-trifluoro-1-thieno[3,2-b]pyrrol-5-ylideneethyl]thieno[3,2-b]pyrrol-4-yl]borane
SMILESFB(F)n1c(/C(=C2/C=c3sccc3=N2)C(F)(F)F)cc2sccc21
InChIInChI=1S/C14H6BF5N2S2/c16-14(17,18)13(8-5-11-7(21-8)1-3-23-11)10-6-12-9(2-4-24-12)22(10)15(19)20/h1-6H/b13-8+
InChIKeyUDHBIYQVHRULAP-MDWZMJQESA-N
MW372.15 g/mol
LogP3.92
Rot. Bonds2

About difluoro-[5-[(1E)-2,2,2-trifluoro-1-thieno[3,2-b]pyrrol-5-ylideneethyl]thieno[3,2-b]pyrrol-4-yl]borane

difluoro-[5-[(1E)-2,2,2-trifluoro-1-thieno[3,2-b]pyrrol-5-ylideneethyl]thieno[3,2-b]pyrrol-4-yl]borane (PubChem CID 139213363) has the molecular formula C14H6BF5N2S2 and a molecular weight of 372.15 g/mol. Its IUPAC name is difluoro-[5-[(1E)-2,2,2-trifluoro-1-thieno[3,2-b]pyrrol-5-ylideneethyl]thieno[3,2-b]pyrrol-4-yl]borane.

Molecular Properties

Compound Namedifluoro-[5-[(1E)-2,2,2-trifluoro-1-thieno[3,2-b]pyrrol-5-ylideneethyl]thieno[3,2-b]pyrrol-4-yl]borane
PubChem CID139213363
Molecular FormulaC14H6BF5N2S2
Molecular Weight372.15 g/mol
Exact Mass372.00
IUPAC Namedifluoro-[5-[(1E)-2,2,2-trifluoro-1-thieno[3,2-b]pyrrol-5-ylideneethyl]thieno[3,2-b]pyrrol-4-yl]borane
SMILESFB(F)n1c(/C(=C2/C=c3sccc3=N2)C(F)(F)F)cc2sccc21
InChIInChI=1S/C14H6BF5N2S2/c16-14(17,18)13(8-5-11-7(21-8)1-3-23-11)10-6-12-9(2-4-24-12)22(10)15(19)20/h1-6H/b13-8+
InChIKeyUDHBIYQVHRULAP-MDWZMJQESA-N
XLogP3.92
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.15
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze difluoro-[5-[(1E)-2,2,2-trifluoro-1-thieno[3,2-b]pyrrol-5-ylideneethyl]thieno[3,2-b]pyrrol-4-yl]borane with MolForge

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Frequently Asked Questions

What is the IUPAC name of difluoro-[5-[(1E)-2,2,2-trifluoro-1-thieno[3,2-b]pyrrol-5-ylideneethyl]thieno[3,2-b]pyrrol-4-yl]borane?
The IUPAC name of difluoro-[5-[(1E)-2,2,2-trifluoro-1-thieno[3,2-b]pyrrol-5-ylideneethyl]thieno[3,2-b]pyrrol-4-yl]borane (CID 139213363) is difluoro-[5-[(1E)-2,2,2-trifluoro-1-thieno[3,2-b]pyrrol-5-ylideneethyl]thieno[3,2-b]pyrrol-4-yl]borane.
What is the SMILES notation for difluoro-[5-[(1E)-2,2,2-trifluoro-1-thieno[3,2-b]pyrrol-5-ylideneethyl]thieno[3,2-b]pyrrol-4-yl]borane?
The canonical SMILES for difluoro-[5-[(1E)-2,2,2-trifluoro-1-thieno[3,2-b]pyrrol-5-ylideneethyl]thieno[3,2-b]pyrrol-4-yl]borane is FB(F)n1c(/C(=C2/C=c3sccc3=N2)C(F)(F)F)cc2sccc21.
What is the InChIKey of difluoro-[5-[(1E)-2,2,2-trifluoro-1-thieno[3,2-b]pyrrol-5-ylideneethyl]thieno[3,2-b]pyrrol-4-yl]borane?
The InChIKey is UDHBIYQVHRULAP-MDWZMJQESA-N. The full InChI is InChI=1S/C14H6BF5N2S2/c16-14(17,18)13(8-5-11-7(21-8)1-3-23-11)10-6-12-9(2-4-24-12)22(10)15(19)20/h1-6H/b13-8+.
What are the key properties of difluoro-[5-[(1E)-2,2,2-trifluoro-1-thieno[3,2-b]pyrrol-5-ylideneethyl]thieno[3,2-b]pyrrol-4-yl]borane?
difluoro-[5-[(1E)-2,2,2-trifluoro-1-thieno[3,2-b]pyrrol-5-ylideneethyl]thieno[3,2-b]pyrrol-4-yl]borane has a molecular weight of 372.15 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[5-[(1E)-2,2,2-trifluoro-1-thieno[3,2-b]pyrrol-5-ylideneethyl]thieno[3,2-b]pyrrol-4-yl]borane is sourced from PubChem (CID 139213363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).