7-(2-ethylhexyl)-4,10-bis[4-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C56H61N5S8 — CID 146288531

IUPAC7-(2-ethylhexyl)-4,10-bis[4-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCC(CC)Cc1cc2sc(-c3ccc(-c4cc5c(s4)c4sc(-c6ccc(-c7cc8sc(CC(CC)CCCC)cc8s7)c7nsnc67)cc4n5CC(CC)CCCC)c4nsnc34)cc2s1
InChIInChI=1S/C56H61N5S8/c1-7-13-16-32(10-4)23-35-25-47-49(62-35)29-45(64-47)39-21-19-37(51-53(39)59-68-57-51)43-27-41-55(66-43)56-42(61(41)31-34(12-6)18-15-9-3)28-44(67-56)38-20-22-40(54-52(38)58-69-60-54)46-30-50-48(65-46)26-36(63-50)24-33(11-5)17-14-8-2/h19-22,25-30,32-34H,7-18,23-24,31H2,1-6H3
InChIKeyGEXNUGVEXPUOQB-UHFFFAOYSA-N
MW1060.67 g/mol
LogP20.88
Rot. Bonds22

About 7-(2-ethylhexyl)-4,10-bis[4-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

7-(2-ethylhexyl)-4,10-bis[4-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 146288531) has the molecular formula C56H61N5S8 and a molecular weight of 1060.67 g/mol. Its IUPAC name is 7-(2-ethylhexyl)-4,10-bis[4-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name7-(2-ethylhexyl)-4,10-bis[4-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID146288531
Molecular FormulaC56H61N5S8
Molecular Weight1060.67 g/mol
Exact Mass1059.27
IUPAC Name7-(2-ethylhexyl)-4,10-bis[4-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCC(CC)Cc1cc2sc(-c3ccc(-c4cc5c(s4)c4sc(-c6ccc(-c7cc8sc(CC(CC)CCCC)cc8s7)c7nsnc67)cc4n5CC(CC)CCCC)c4nsnc34)cc2s1
InChIInChI=1S/C56H61N5S8/c1-7-13-16-32(10-4)23-35-25-47-49(62-35)29-45(64-47)39-21-19-37(51-53(39)59-68-57-51)43-27-41-55(66-43)56-42(61(41)31-34(12-6)18-15-9-3)28-44(67-56)38-20-22-40(54-52(38)58-69-60-54)46-30-50-48(65-46)26-36(63-50)24-33(11-5)17-14-8-2/h19-22,25-30,32-34H,7-18,23-24,31H2,1-6H3
InChIKeyGEXNUGVEXPUOQB-UHFFFAOYSA-N
XLogP20.88
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.67
LogP ≤ 520.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 7-(2-ethylhexyl)-4,10-bis[4-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene with MolForge

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Related Compounds

14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 164934049
4-(2-ethylhexyl)-10-[7-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 164934077
N,N-dibutyl-2-[4-[10-[7-[5-(dibutylamino)thieno[3,2-b]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-5-amine
CID 164934099
4-bromo-7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 146288486
4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 164934074
4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 122218384
2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione
CID 102189399
4,7-bis[10-bromo-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole
CID 123305317
2,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-4λ4,10λ4-dithiatricyclo[7.3.0.03,7]dodeca-1,3,4,5,7,9,10,11-octaene
CID 122393562
4-[4,9-bis(2-hexyldecyl)-20-methyl-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaen-15-yl]-7-methyl-2,1,3-benzothiadiazole
CID 58098935
4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole
CID 133083241
triethyl-[2-[4-(5-triethylsilylthieno[3,2-b]thiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thieno[3,2-b]thiophen-5-yl]silane
CID 167359462

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethylhexyl)-4,10-bis[4-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 7-(2-ethylhexyl)-4,10-bis[4-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 146288531) is 7-(2-ethylhexyl)-4,10-bis[4-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 7-(2-ethylhexyl)-4,10-bis[4-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 7-(2-ethylhexyl)-4,10-bis[4-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCC(CC)Cc1cc2sc(-c3ccc(-c4cc5c(s4)c4sc(-c6ccc(-c7cc8sc(CC(CC)CCCC)cc8s7)c7nsnc67)cc4n5CC(CC)CCCC)c4nsnc34)cc2s1.
What is the InChIKey of 7-(2-ethylhexyl)-4,10-bis[4-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is GEXNUGVEXPUOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H61N5S8/c1-7-13-16-32(10-4)23-35-25-47-49(62-35)29-45(64-47)39-21-19-37(51-53(39)59-68-57-51)43-27-41-55(66-43)56-42(61(41)31-34(12-6)18-15-9-3)28-44(67-56)38-20-22-40(54-52(38)58-69-60-54)46-30-50-48(65-46)26-36(63-50)24-33(11-5)17-14-8-2/h19-22,25-30,32-34H,7-18,23-24,31H2,1-6H3.
What are the key properties of 7-(2-ethylhexyl)-4,10-bis[4-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
7-(2-ethylhexyl)-4,10-bis[4-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 1060.67 g/mol, XLogP of 20.88, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethylhexyl)-4,10-bis[4-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 146288531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).