4-[4-difluoroboranyl-5-[(1E)-1-[2-[4-(dimethylamino)phenyl]thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-2-yl]-N,N-dimethylaniline

C30H24BF5N4S2 — CID 139258908

IUPAC4-[4-difluoroboranyl-5-[(1E)-1-[2-[4-(dimethylamino)phenyl]thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cc3c(s2)=C/C(=C(/c2cc4sc(-c5ccc(N(C)C)cc5)cc4n2B(F)F)C(F)(F)F)N=3)cc1
InChIInChI=1S/C30H24BF5N4S2/c1-38(2)19-9-5-17(6-10-19)25-13-21-27(41-25)14-22(37-21)29(30(32,33)34)24-16-28-23(40(24)31(35)36)15-26(42-28)18-7-11-20(12-8-18)39(3)4/h5-16H,1-4H3/b29-22+
InChIKeyPFWUBPUQHNPFRA-QUPMIFSKSA-N
MW610.49 g/mol
LogP7.39
Rot. Bonds6

About 4-[4-difluoroboranyl-5-[(1E)-1-[2-[4-(dimethylamino)phenyl]thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-2-yl]-N,N-dimethylaniline

4-[4-difluoroboranyl-5-[(1E)-1-[2-[4-(dimethylamino)phenyl]thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-2-yl]-N,N-dimethylaniline (PubChem CID 139258908) has the molecular formula C30H24BF5N4S2 and a molecular weight of 610.49 g/mol. Its IUPAC name is 4-[4-difluoroboranyl-5-[(1E)-1-[2-[4-(dimethylamino)phenyl]thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[4-difluoroboranyl-5-[(1E)-1-[2-[4-(dimethylamino)phenyl]thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-2-yl]-N,N-dimethylaniline
PubChem CID139258908
Molecular FormulaC30H24BF5N4S2
Molecular Weight610.49 g/mol
Exact Mass610.15
IUPAC Name4-[4-difluoroboranyl-5-[(1E)-1-[2-[4-(dimethylamino)phenyl]thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cc3c(s2)=C/C(=C(/c2cc4sc(-c5ccc(N(C)C)cc5)cc4n2B(F)F)C(F)(F)F)N=3)cc1
InChIInChI=1S/C30H24BF5N4S2/c1-38(2)19-9-5-17(6-10-19)25-13-21-27(41-25)14-22(37-21)29(30(32,33)34)24-16-28-23(40(24)31(35)36)15-26(42-28)18-7-11-20(12-8-18)39(3)4/h5-16H,1-4H3/b29-22+
InChIKeyPFWUBPUQHNPFRA-QUPMIFSKSA-N
XLogP7.39
TPSA23.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.49
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-difluoroboranyl-5-[(1E)-1-[2-[4-(dimethylamino)phenyl]thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[4-difluoroboranyl-5-[(1E)-1-[2-[4-(dimethylamino)phenyl]thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-2-yl]-N,N-dimethylaniline (CID 139258908) is 4-[4-difluoroboranyl-5-[(1E)-1-[2-[4-(dimethylamino)phenyl]thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[4-difluoroboranyl-5-[(1E)-1-[2-[4-(dimethylamino)phenyl]thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[4-difluoroboranyl-5-[(1E)-1-[2-[4-(dimethylamino)phenyl]thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-2-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2cc3c(s2)=C/C(=C(/c2cc4sc(-c5ccc(N(C)C)cc5)cc4n2B(F)F)C(F)(F)F)N=3)cc1.
What is the InChIKey of 4-[4-difluoroboranyl-5-[(1E)-1-[2-[4-(dimethylamino)phenyl]thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-2-yl]-N,N-dimethylaniline?
The InChIKey is PFWUBPUQHNPFRA-QUPMIFSKSA-N. The full InChI is InChI=1S/C30H24BF5N4S2/c1-38(2)19-9-5-17(6-10-19)25-13-21-27(41-25)14-22(37-21)29(30(32,33)34)24-16-28-23(40(24)31(35)36)15-26(42-28)18-7-11-20(12-8-18)39(3)4/h5-16H,1-4H3/b29-22+.
What are the key properties of 4-[4-difluoroboranyl-5-[(1E)-1-[2-[4-(dimethylamino)phenyl]thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-2-yl]-N,N-dimethylaniline?
4-[4-difluoroboranyl-5-[(1E)-1-[2-[4-(dimethylamino)phenyl]thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-2-yl]-N,N-dimethylaniline has a molecular weight of 610.49 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-difluoroboranyl-5-[(1E)-1-[2-[4-(dimethylamino)phenyl]thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 139258908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).