4,7-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzoselenadiazole

C28H14F6N2S2Se — CID 101404190

IUPAC4,7-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzoselenadiazole
SMILESFC(F)(F)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C(F)(F)F)cc5)s4)c4n[se]nc34)s2)cc1
InChIInChI=1S/C28H14F6N2S2Se/c29-27(30,31)17-5-1-15(2-6-17)21-11-13-23(37-21)19-9-10-20(26-25(19)35-39-36-26)24-14-12-22(38-24)16-3-7-18(8-4-16)28(32,33)34/h1-14H
InChIKeyGBZKNMWJDKWNNT-UHFFFAOYSA-N
MW635.52 g/mol
LogP9.52
Rot. Bonds4

About 4,7-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzoselenadiazole

4,7-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzoselenadiazole (PubChem CID 101404190) has the molecular formula C28H14F6N2S2Se and a molecular weight of 635.52 g/mol. Its IUPAC name is 4,7-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzoselenadiazole.

Molecular Properties

Compound Name4,7-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzoselenadiazole
PubChem CID101404190
Molecular FormulaC28H14F6N2S2Se
Molecular Weight635.52 g/mol
Exact Mass635.97
IUPAC Name4,7-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzoselenadiazole
SMILESFC(F)(F)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C(F)(F)F)cc5)s4)c4n[se]nc34)s2)cc1
InChIInChI=1S/C28H14F6N2S2Se/c29-27(30,31)17-5-1-15(2-6-17)21-11-13-23(37-21)19-9-10-20(26-25(19)35-39-36-26)24-14-12-22(38-24)16-3-7-18(8-4-16)28(32,33)34/h1-14H
InChIKeyGBZKNMWJDKWNNT-UHFFFAOYSA-N
XLogP9.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.52
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,7-Di(thiophen-2-yl)benzo(c)(1,2,5)thiadiazole
CID 396294
2,1,3-Benzothiadiazole, 4,7-bis(5-(trimethylstannyl)-2-thienyl)-
CID 58153009
5,6-Difluoro-4,7-di(2-thienyl)-2,1,3-benzothiadiazole
CID 66780891
4,7-Bis(5-bromothiophen-2-yl)-5,6-difluorobenzo[c][1,2,5]thiadiazole
CID 67172687
4,7-Bis(5-bromo-4-octylthiophen-2-yl)-5,6-difluorobenzo[c][1,2,5]thiadiazole
CID 68204555
5,6-Difluoro-4,7-bis(5-(trimethylstannyl)thiophen-2-yl)benzo[c][1,2,5]thiadiazole
CID 90317169
5-Fluoro-4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 102196442
(6-Fluoro-4-(5'-hexyl-(2,2'-bithiophen)-5-yl)benzo[c](1,2,5)thiadiazole)
CID 129855579
4-[5-(2,1,3-Benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 101790026
4-(5-Thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 396295
4,7-Bis(3,4-difluorothiophen-2-yl)-2,1,3-benzothiadiazole
CID 102312626
5,6-Difluoro-7-methyl-4-thiophen-2-yl-2,1,3-benzothiadiazole
CID 135043468

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzoselenadiazole?
The IUPAC name of 4,7-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzoselenadiazole (CID 101404190) is 4,7-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzoselenadiazole.
What is the SMILES notation for 4,7-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzoselenadiazole?
The canonical SMILES for 4,7-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzoselenadiazole is FC(F)(F)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C(F)(F)F)cc5)s4)c4n[se]nc34)s2)cc1.
What is the InChIKey of 4,7-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzoselenadiazole?
The InChIKey is GBZKNMWJDKWNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14F6N2S2Se/c29-27(30,31)17-5-1-15(2-6-17)21-11-13-23(37-21)19-9-10-20(26-25(19)35-39-36-26)24-14-12-22(38-24)16-3-7-18(8-4-16)28(32,33)34/h1-14H.
What are the key properties of 4,7-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzoselenadiazole?
4,7-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzoselenadiazole has a molecular weight of 635.52 g/mol, XLogP of 9.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzoselenadiazole is sourced from PubChem (CID 101404190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).