14-(2-ethylhexyl)-4,11-bis[7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5-fluoro-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

C58H59F2N5S9 — CID 146288727

IUPAC14-(2-ethylhexyl)-4,11-bis[7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5-fluoro-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
SMILESCCCCC(CC)Cc1cc2sc(-c3cc(F)c(-c4cc5c(s4)c4sc6cc(-c7c(F)cc(-c8cc9sc(CC(CC)CCCC)cc9s8)c8nsnc78)sc6c4n5CC(CC)CCCC)c4nsnc34)cc2s1
InChIInChI=1S/C58H59F2N5S9/c1-7-13-16-30(10-4)19-33-21-42-44(66-33)26-40(68-42)35-23-37(59)49(53-51(35)61-73-63-53)46-25-39-56(70-46)58-55(65(39)29-32(12-6)18-15-9-3)57-48(72-58)28-47(71-57)50-38(60)24-36(52-54(50)64-74-62-52)41-27-45-43(69-41)22-34(67-45)20-31(11-5)17-14-8-2/h21-28,30-32H,7-20,29H2,1-6H3
InChIKeyBSGKOYSXYZYGIC-UHFFFAOYSA-N
MW1152.74 g/mol
LogP22.37
Rot. Bonds22

About 14-(2-ethylhexyl)-4,11-bis[7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5-fluoro-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

14-(2-ethylhexyl)-4,11-bis[7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5-fluoro-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 (PubChem CID 146288727) has the molecular formula C58H59F2N5S9 and a molecular weight of 1152.74 g/mol. Its IUPAC name is 14-(2-ethylhexyl)-4,11-bis[7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5-fluoro-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.

Molecular Properties

Compound Name14-(2-ethylhexyl)-4,11-bis[7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5-fluoro-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
PubChem CID146288727
Molecular FormulaC58H59F2N5S9
Molecular Weight1152.74 g/mol
Exact Mass1151.22
IUPAC Name14-(2-ethylhexyl)-4,11-bis[7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5-fluoro-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
SMILESCCCCC(CC)Cc1cc2sc(-c3cc(F)c(-c4cc5c(s4)c4sc6cc(-c7c(F)cc(-c8cc9sc(CC(CC)CCCC)cc9s8)c8nsnc78)sc6c4n5CC(CC)CCCC)c4nsnc34)cc2s1
InChIInChI=1S/C58H59F2N5S9/c1-7-13-16-30(10-4)19-33-21-42-44(66-33)26-40(68-42)35-23-37(59)49(53-51(35)61-73-63-53)46-25-39-56(70-46)58-55(65(39)29-32(12-6)18-15-9-3)57-48(72-58)28-47(71-57)50-38(60)24-36(52-54(50)64-74-62-52)41-27-45-43(69-41)22-34(67-45)20-31(11-5)17-14-8-2/h21-28,30-32H,7-20,29H2,1-6H3
InChIKeyBSGKOYSXYZYGIC-UHFFFAOYSA-N
XLogP22.37
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001152.74
LogP ≤ 522.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 14-(2-ethylhexyl)-4,11-bis[7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(2-ethylhexyl)-4,11-bis[7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5-fluoro-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?
The IUPAC name of 14-(2-ethylhexyl)-4,11-bis[7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5-fluoro-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 146288727) is 14-(2-ethylhexyl)-4,11-bis[7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5-fluoro-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.
What is the SMILES notation for 14-(2-ethylhexyl)-4,11-bis[7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5-fluoro-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?
The canonical SMILES for 14-(2-ethylhexyl)-4,11-bis[7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5-fluoro-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 is CCCCC(CC)Cc1cc2sc(-c3cc(F)c(-c4cc5c(s4)c4sc6cc(-c7c(F)cc(-c8cc9sc(CC(CC)CCCC)cc9s8)c8nsnc78)sc6c4n5CC(CC)CCCC)c4nsnc34)cc2s1.
What is the InChIKey of 14-(2-ethylhexyl)-4,11-bis[7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5-fluoro-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?
The InChIKey is BSGKOYSXYZYGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H59F2N5S9/c1-7-13-16-30(10-4)19-33-21-42-44(66-33)26-40(68-42)35-23-37(59)49(53-51(35)61-73-63-53)46-25-39-56(70-46)58-55(65(39)29-32(12-6)18-15-9-3)57-48(72-58)28-47(71-57)50-38(60)24-36(52-54(50)64-74-62-52)41-27-45-43(69-41)22-34(67-45)20-31(11-5)17-14-8-2/h21-28,30-32H,7-20,29H2,1-6H3.
What are the key properties of 14-(2-ethylhexyl)-4,11-bis[7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5-fluoro-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?
14-(2-ethylhexyl)-4,11-bis[7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5-fluoro-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 has a molecular weight of 1152.74 g/mol, XLogP of 22.37, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-ethylhexyl)-4,11-bis[7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5-fluoro-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 is sourced from PubChem (CID 146288727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).