3-[4,8-bis(3-ethylheptyl)-6-methyl-4a,7a-dihydrothieno[2,3-f][1]benzothiol-2-yl]-1-[4,8-bis(3-ethylheptyl)-2-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4a,7a-dihydrothieno[2,3-f][1]benzothiol-6-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione

C86H113N3O2S8 — CID 58401219

IUPAC3-[4,8-bis(3-ethylheptyl)-6-methyl-4a,7a-dihydrothieno[2,3-f][1]benzothiol-2-yl]-1-[4,8-bis(3-ethylheptyl)-2-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4a,7a-dihydrothieno[2,3-f][1]benzothiol-6-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCC(CC)CCC1=c2cc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nsnc45)s3)sc2=C(CCC(CC)CCCC)C2C=C(c3sc(-c4cc5c(s4)=C(CCC(CC)CCCC)C4C=C(C)SC4C=5CCC(CC)CCCC)c4c3C(=O)N(CC(CC)CCCC)C4=O)SC12
InChIInChI=1S/C86H113N3O2S8/c1-13-23-28-54(18-6)34-38-59-65-47-53(12)93-79(65)60(39-35-55(19-7)29-24-14-2)67-49-73(96-81(59)67)83-75-76(86(91)89(85(75)90)51-58(22-10)32-27-17-5)84(98-83)74-50-68-62(41-37-57(21-9)31-26-16-4)80-66(61(82(68)97-74)40-36-56(20-8)30-25-15-3)48-72(95-80)71-46-45-70(94-71)64-43-42-63(69-44-33-52(11)92-69)77-78(64)88-99-87-77/h33,42-50,54-58,65,68,79,82H,13-32,34-41,51H2,1-12H3
InChIKeyVNJKNOBWTAZKKS-UHFFFAOYSA-N
MW1477.40 g/mol
LogP25.81
Rot. Bonds39

About 3-[4,8-bis(3-ethylheptyl)-6-methyl-4a,7a-dihydrothieno[2,3-f][1]benzothiol-2-yl]-1-[4,8-bis(3-ethylheptyl)-2-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4a,7a-dihydrothieno[2,3-f][1]benzothiol-6-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione

3-[4,8-bis(3-ethylheptyl)-6-methyl-4a,7a-dihydrothieno[2,3-f][1]benzothiol-2-yl]-1-[4,8-bis(3-ethylheptyl)-2-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4a,7a-dihydrothieno[2,3-f][1]benzothiol-6-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione (PubChem CID 58401219) has the molecular formula C86H113N3O2S8 and a molecular weight of 1477.40 g/mol. Its IUPAC name is 3-[4,8-bis(3-ethylheptyl)-6-methyl-4a,7a-dihydrothieno[2,3-f][1]benzothiol-2-yl]-1-[4,8-bis(3-ethylheptyl)-2-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4a,7a-dihydrothieno[2,3-f][1]benzothiol-6-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name3-[4,8-bis(3-ethylheptyl)-6-methyl-4a,7a-dihydrothieno[2,3-f][1]benzothiol-2-yl]-1-[4,8-bis(3-ethylheptyl)-2-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4a,7a-dihydrothieno[2,3-f][1]benzothiol-6-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione
PubChem CID58401219
Molecular FormulaC86H113N3O2S8
Molecular Weight1477.40 g/mol
Exact Mass1475.66
IUPAC Name3-[4,8-bis(3-ethylheptyl)-6-methyl-4a,7a-dihydrothieno[2,3-f][1]benzothiol-2-yl]-1-[4,8-bis(3-ethylheptyl)-2-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4a,7a-dihydrothieno[2,3-f][1]benzothiol-6-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCC(CC)CCC1=c2cc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nsnc45)s3)sc2=C(CCC(CC)CCCC)C2C=C(c3sc(-c4cc5c(s4)=C(CCC(CC)CCCC)C4C=C(C)SC4C=5CCC(CC)CCCC)c4c3C(=O)N(CC(CC)CCCC)C4=O)SC12
InChIInChI=1S/C86H113N3O2S8/c1-13-23-28-54(18-6)34-38-59-65-47-53(12)93-79(65)60(39-35-55(19-7)29-24-14-2)67-49-73(96-81(59)67)83-75-76(86(91)89(85(75)90)51-58(22-10)32-27-17-5)84(98-83)74-50-68-62(41-37-57(21-9)31-26-16-4)80-66(61(82(68)97-74)40-36-56(20-8)30-25-15-3)48-72(95-80)71-46-45-70(94-71)64-43-42-63(69-44-33-52(11)92-69)77-78(64)88-99-87-77/h33,42-50,54-58,65,68,79,82H,13-32,34-41,51H2,1-12H3
InChIKeyVNJKNOBWTAZKKS-UHFFFAOYSA-N
XLogP25.81
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds39
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001477.40
LogP ≤ 525.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[4,8-bis(3-ethylheptyl)-6-methyl-4a,7a-dihydrothieno[2,3-f][1]benzothiol-2-yl]-1-[4,8-bis(3-ethylheptyl)-2-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4a,7a-dihydrothieno[2,3-f][1]benzothiol-6-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4,8-bis(3-ethylheptyl)-6-methyl-4a,7a-dihydrothieno[2,3-f][1]benzothiol-2-yl]-1-[4,8-bis(3-ethylheptyl)-2-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4a,7a-dihydrothieno[2,3-f][1]benzothiol-6-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 3-[4,8-bis(3-ethylheptyl)-6-methyl-4a,7a-dihydrothieno[2,3-f][1]benzothiol-2-yl]-1-[4,8-bis(3-ethylheptyl)-2-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4a,7a-dihydrothieno[2,3-f][1]benzothiol-6-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione (CID 58401219) is 3-[4,8-bis(3-ethylheptyl)-6-methyl-4a,7a-dihydrothieno[2,3-f][1]benzothiol-2-yl]-1-[4,8-bis(3-ethylheptyl)-2-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4a,7a-dihydrothieno[2,3-f][1]benzothiol-6-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 3-[4,8-bis(3-ethylheptyl)-6-methyl-4a,7a-dihydrothieno[2,3-f][1]benzothiol-2-yl]-1-[4,8-bis(3-ethylheptyl)-2-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4a,7a-dihydrothieno[2,3-f][1]benzothiol-6-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 3-[4,8-bis(3-ethylheptyl)-6-methyl-4a,7a-dihydrothieno[2,3-f][1]benzothiol-2-yl]-1-[4,8-bis(3-ethylheptyl)-2-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4a,7a-dihydrothieno[2,3-f][1]benzothiol-6-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione is CCCCC(CC)CCC1=c2cc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nsnc45)s3)sc2=C(CCC(CC)CCCC)C2C=C(c3sc(-c4cc5c(s4)=C(CCC(CC)CCCC)C4C=C(C)SC4C=5CCC(CC)CCCC)c4c3C(=O)N(CC(CC)CCCC)C4=O)SC12.
What is the InChIKey of 3-[4,8-bis(3-ethylheptyl)-6-methyl-4a,7a-dihydrothieno[2,3-f][1]benzothiol-2-yl]-1-[4,8-bis(3-ethylheptyl)-2-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4a,7a-dihydrothieno[2,3-f][1]benzothiol-6-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is VNJKNOBWTAZKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H113N3O2S8/c1-13-23-28-54(18-6)34-38-59-65-47-53(12)93-79(65)60(39-35-55(19-7)29-24-14-2)67-49-73(96-81(59)67)83-75-76(86(91)89(85(75)90)51-58(22-10)32-27-17-5)84(98-83)74-50-68-62(41-37-57(21-9)31-26-16-4)80-66(61(82(68)97-74)40-36-56(20-8)30-25-15-3)48-72(95-80)71-46-45-70(94-71)64-43-42-63(69-44-33-52(11)92-69)77-78(64)88-99-87-77/h33,42-50,54-58,65,68,79,82H,13-32,34-41,51H2,1-12H3.
What are the key properties of 3-[4,8-bis(3-ethylheptyl)-6-methyl-4a,7a-dihydrothieno[2,3-f][1]benzothiol-2-yl]-1-[4,8-bis(3-ethylheptyl)-2-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4a,7a-dihydrothieno[2,3-f][1]benzothiol-6-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione?
3-[4,8-bis(3-ethylheptyl)-6-methyl-4a,7a-dihydrothieno[2,3-f][1]benzothiol-2-yl]-1-[4,8-bis(3-ethylheptyl)-2-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4a,7a-dihydrothieno[2,3-f][1]benzothiol-6-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 1477.40 g/mol, XLogP of 25.81, 39 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,8-bis(3-ethylheptyl)-6-methyl-4a,7a-dihydrothieno[2,3-f][1]benzothiol-2-yl]-1-[4,8-bis(3-ethylheptyl)-2-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4a,7a-dihydrothieno[2,3-f][1]benzothiol-6-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 58401219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).