3-[6-[4-[4,8-bis(3-ethylheptyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis(3-ethylheptyl)thieno[2,3-f][1]benzothiol-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione

C78H103F2N3O2S6 — CID 88544696

IUPAC3-[6-[4-[4,8-bis(3-ethylheptyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis(3-ethylheptyl)thieno[2,3-f][1]benzothiol-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCC(CC)CCc1c2cc(-c3c(F)c(F)c(-c4cc5c(CCC(CC)CCCC)c6sc(-c7sc(C)c8c7C(=O)N(CC(CC)CCCC)C8=O)cc6c(CCC(CC)CCCC)c5s4)c4nsnc34)sc2c(CCC(CC)CCCC)c2cc(C)sc12
InChIInChI=1S/C78H103F2N3O2S6/c1-13-23-28-48(18-6)33-37-53-57-41-46(11)86-72(57)54(38-34-49(19-7)29-24-14-2)58-42-61(88-73(53)58)65-68(79)69(80)66(71-70(65)81-91-82-71)62-43-59-55(39-35-50(20-8)30-25-15-3)75-60(56(74(59)89-62)40-36-51(21-9)31-26-16-4)44-63(90-75)76-67-64(47(12)87-76)77(84)83(78(67)85)45-52(22-10)32-27-17-5/h41-44,48-52H,13-40,45H2,1-12H3
InChIKeyLTDBZCHTFCTURL-UHFFFAOYSA-N
MW1345.10 g/mol
LogP26.92
Rot. Bonds37

About 3-[6-[4-[4,8-bis(3-ethylheptyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis(3-ethylheptyl)thieno[2,3-f][1]benzothiol-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione

3-[6-[4-[4,8-bis(3-ethylheptyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis(3-ethylheptyl)thieno[2,3-f][1]benzothiol-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione (PubChem CID 88544696) has the molecular formula C78H103F2N3O2S6 and a molecular weight of 1345.10 g/mol. Its IUPAC name is 3-[6-[4-[4,8-bis(3-ethylheptyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis(3-ethylheptyl)thieno[2,3-f][1]benzothiol-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name3-[6-[4-[4,8-bis(3-ethylheptyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis(3-ethylheptyl)thieno[2,3-f][1]benzothiol-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione
PubChem CID88544696
Molecular FormulaC78H103F2N3O2S6
Molecular Weight1345.10 g/mol
Exact Mass1343.63
IUPAC Name3-[6-[4-[4,8-bis(3-ethylheptyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis(3-ethylheptyl)thieno[2,3-f][1]benzothiol-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCC(CC)CCc1c2cc(-c3c(F)c(F)c(-c4cc5c(CCC(CC)CCCC)c6sc(-c7sc(C)c8c7C(=O)N(CC(CC)CCCC)C8=O)cc6c(CCC(CC)CCCC)c5s4)c4nsnc34)sc2c(CCC(CC)CCCC)c2cc(C)sc12
InChIInChI=1S/C78H103F2N3O2S6/c1-13-23-28-48(18-6)33-37-53-57-41-46(11)86-72(57)54(38-34-49(19-7)29-24-14-2)58-42-61(88-73(53)58)65-68(79)69(80)66(71-70(65)81-91-82-71)62-43-59-55(39-35-50(20-8)30-25-15-3)75-60(56(74(59)89-62)40-36-51(21-9)31-26-16-4)44-63(90-75)76-67-64(47(12)87-76)77(84)83(78(67)85)45-52(22-10)32-27-17-5/h41-44,48-52H,13-40,45H2,1-12H3
InChIKeyLTDBZCHTFCTURL-UHFFFAOYSA-N
XLogP26.92
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001345.10
LogP ≤ 526.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[4,8-bis(3-ethylheptyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis(3-ethylheptyl)thieno[2,3-f][1]benzothiol-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 3-[6-[4-[4,8-bis(3-ethylheptyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis(3-ethylheptyl)thieno[2,3-f][1]benzothiol-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione (CID 88544696) is 3-[6-[4-[4,8-bis(3-ethylheptyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis(3-ethylheptyl)thieno[2,3-f][1]benzothiol-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 3-[6-[4-[4,8-bis(3-ethylheptyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis(3-ethylheptyl)thieno[2,3-f][1]benzothiol-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 3-[6-[4-[4,8-bis(3-ethylheptyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis(3-ethylheptyl)thieno[2,3-f][1]benzothiol-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione is CCCCC(CC)CCc1c2cc(-c3c(F)c(F)c(-c4cc5c(CCC(CC)CCCC)c6sc(-c7sc(C)c8c7C(=O)N(CC(CC)CCCC)C8=O)cc6c(CCC(CC)CCCC)c5s4)c4nsnc34)sc2c(CCC(CC)CCCC)c2cc(C)sc12.
What is the InChIKey of 3-[6-[4-[4,8-bis(3-ethylheptyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis(3-ethylheptyl)thieno[2,3-f][1]benzothiol-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is LTDBZCHTFCTURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H103F2N3O2S6/c1-13-23-28-48(18-6)33-37-53-57-41-46(11)86-72(57)54(38-34-49(19-7)29-24-14-2)58-42-61(88-73(53)58)65-68(79)69(80)66(71-70(65)81-91-82-71)62-43-59-55(39-35-50(20-8)30-25-15-3)75-60(56(74(59)89-62)40-36-51(21-9)31-26-16-4)44-63(90-75)76-67-64(47(12)87-76)77(84)83(78(67)85)45-52(22-10)32-27-17-5/h41-44,48-52H,13-40,45H2,1-12H3.
What are the key properties of 3-[6-[4-[4,8-bis(3-ethylheptyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis(3-ethylheptyl)thieno[2,3-f][1]benzothiol-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione?
3-[6-[4-[4,8-bis(3-ethylheptyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis(3-ethylheptyl)thieno[2,3-f][1]benzothiol-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 1345.10 g/mol, XLogP of 26.92, 37 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[4,8-bis(3-ethylheptyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis(3-ethylheptyl)thieno[2,3-f][1]benzothiol-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 88544696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).