6-[2-[4,8-bis[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-octyldodecyl)-5-oxo-6H-thieno[3,2-b]pyrrol-6-yl]-2-methyl-4-(2-octyldodecyl)-6H-thieno[3,2-b]pyrrol-5-one

C92H136N2O6S6 — CID 130465552

IUPAC6-[2-[4,8-bis[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-octyldodecyl)-5-oxo-6H-thieno[3,2-b]pyrrol-6-yl]-2-methyl-4-(2-octyldodecyl)-6H-thieno[3,2-b]pyrrol-5-one
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)C(C2C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)c3cc(-c4cc5c(-c6sc(CC(CC)CCCC)c7c6OCCO7)c6sc(C)cc6c(-c6sc(CC(CC)CCCC)c7c6OCCO7)c5s4)sc32)c2sc(C)cc21
InChIInChI=1S/C92H136N2O6S6/c1-11-19-25-29-33-35-39-43-49-67(47-41-37-31-27-21-13-3)61-93-71-56-64(10)102-87(71)79(91(93)95)80-88-72(94(92(80)96)62-68(48-42-38-32-28-22-14-4)50-44-40-36-34-30-26-20-12-2)60-74(104-88)73-59-70-78(90-84-82(98-52-54-100-84)76(106-90)58-66(18-8)46-24-16-6)85-69(55-63(9)101-85)77(86(70)103-73)89-83-81(97-51-53-99-83)75(105-89)57-65(17-7)45-23-15-5/h55-56,59-60,65-68,79-80H,11-54,57-58,61-62H2,1-10H3
InChIKeyVDRYEPPHQFEZJJ-UHFFFAOYSA-N
MW1558.51 g/mol
LogP30.40
Rot. Bonds52

About 6-[2-[4,8-bis[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-octyldodecyl)-5-oxo-6H-thieno[3,2-b]pyrrol-6-yl]-2-methyl-4-(2-octyldodecyl)-6H-thieno[3,2-b]pyrrol-5-one

6-[2-[4,8-bis[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-octyldodecyl)-5-oxo-6H-thieno[3,2-b]pyrrol-6-yl]-2-methyl-4-(2-octyldodecyl)-6H-thieno[3,2-b]pyrrol-5-one (PubChem CID 130465552) has the molecular formula C92H136N2O6S6 and a molecular weight of 1558.51 g/mol. Its IUPAC name is 6-[2-[4,8-bis[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-octyldodecyl)-5-oxo-6H-thieno[3,2-b]pyrrol-6-yl]-2-methyl-4-(2-octyldodecyl)-6H-thieno[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name6-[2-[4,8-bis[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-octyldodecyl)-5-oxo-6H-thieno[3,2-b]pyrrol-6-yl]-2-methyl-4-(2-octyldodecyl)-6H-thieno[3,2-b]pyrrol-5-one
PubChem CID130465552
Molecular FormulaC92H136N2O6S6
Molecular Weight1558.51 g/mol
Exact Mass1556.87
IUPAC Name6-[2-[4,8-bis[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-octyldodecyl)-5-oxo-6H-thieno[3,2-b]pyrrol-6-yl]-2-methyl-4-(2-octyldodecyl)-6H-thieno[3,2-b]pyrrol-5-one
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)C(C2C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)c3cc(-c4cc5c(-c6sc(CC(CC)CCCC)c7c6OCCO7)c6sc(C)cc6c(-c6sc(CC(CC)CCCC)c7c6OCCO7)c5s4)sc32)c2sc(C)cc21
InChIInChI=1S/C92H136N2O6S6/c1-11-19-25-29-33-35-39-43-49-67(47-41-37-31-27-21-13-3)61-93-71-56-64(10)102-87(71)79(91(93)95)80-88-72(94(92(80)96)62-68(48-42-38-32-28-22-14-4)50-44-40-36-34-30-26-20-12-2)60-74(104-88)73-59-70-78(90-84-82(98-52-54-100-84)76(106-90)58-66(18-8)46-24-16-6)85-69(55-63(9)101-85)77(86(70)103-73)89-83-81(97-51-53-99-83)75(105-89)57-65(17-7)45-23-15-5/h55-56,59-60,65-68,79-80H,11-54,57-58,61-62H2,1-10H3
InChIKeyVDRYEPPHQFEZJJ-UHFFFAOYSA-N
XLogP30.40
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds52
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001558.51
LogP ≤ 530.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-[2-[4,8-bis[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-octyldodecyl)-5-oxo-6H-thieno[3,2-b]pyrrol-6-yl]-2-methyl-4-(2-octyldodecyl)-6H-thieno[3,2-b]pyrrol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4,8-bis[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-octyldodecyl)-5-oxo-6H-thieno[3,2-b]pyrrol-6-yl]-2-methyl-4-(2-octyldodecyl)-6H-thieno[3,2-b]pyrrol-5-one?
The IUPAC name of 6-[2-[4,8-bis[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-octyldodecyl)-5-oxo-6H-thieno[3,2-b]pyrrol-6-yl]-2-methyl-4-(2-octyldodecyl)-6H-thieno[3,2-b]pyrrol-5-one (CID 130465552) is 6-[2-[4,8-bis[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-octyldodecyl)-5-oxo-6H-thieno[3,2-b]pyrrol-6-yl]-2-methyl-4-(2-octyldodecyl)-6H-thieno[3,2-b]pyrrol-5-one.
What is the SMILES notation for 6-[2-[4,8-bis[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-octyldodecyl)-5-oxo-6H-thieno[3,2-b]pyrrol-6-yl]-2-methyl-4-(2-octyldodecyl)-6H-thieno[3,2-b]pyrrol-5-one?
The canonical SMILES for 6-[2-[4,8-bis[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-octyldodecyl)-5-oxo-6H-thieno[3,2-b]pyrrol-6-yl]-2-methyl-4-(2-octyldodecyl)-6H-thieno[3,2-b]pyrrol-5-one is CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C(C2C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)c3cc(-c4cc5c(-c6sc(CC(CC)CCCC)c7c6OCCO7)c6sc(C)cc6c(-c6sc(CC(CC)CCCC)c7c6OCCO7)c5s4)sc32)c2sc(C)cc21.
What is the InChIKey of 6-[2-[4,8-bis[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-octyldodecyl)-5-oxo-6H-thieno[3,2-b]pyrrol-6-yl]-2-methyl-4-(2-octyldodecyl)-6H-thieno[3,2-b]pyrrol-5-one?
The InChIKey is VDRYEPPHQFEZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H136N2O6S6/c1-11-19-25-29-33-35-39-43-49-67(47-41-37-31-27-21-13-3)61-93-71-56-64(10)102-87(71)79(91(93)95)80-88-72(94(92(80)96)62-68(48-42-38-32-28-22-14-4)50-44-40-36-34-30-26-20-12-2)60-74(104-88)73-59-70-78(90-84-82(98-52-54-100-84)76(106-90)58-66(18-8)46-24-16-6)85-69(55-63(9)101-85)77(86(70)103-73)89-83-81(97-51-53-99-83)75(105-89)57-65(17-7)45-23-15-5/h55-56,59-60,65-68,79-80H,11-54,57-58,61-62H2,1-10H3.
What are the key properties of 6-[2-[4,8-bis[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-octyldodecyl)-5-oxo-6H-thieno[3,2-b]pyrrol-6-yl]-2-methyl-4-(2-octyldodecyl)-6H-thieno[3,2-b]pyrrol-5-one?
6-[2-[4,8-bis[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-octyldodecyl)-5-oxo-6H-thieno[3,2-b]pyrrol-6-yl]-2-methyl-4-(2-octyldodecyl)-6H-thieno[3,2-b]pyrrol-5-one has a molecular weight of 1558.51 g/mol, XLogP of 30.40, 52 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4,8-bis[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-octyldodecyl)-5-oxo-6H-thieno[3,2-b]pyrrol-6-yl]-2-methyl-4-(2-octyldodecyl)-6H-thieno[3,2-b]pyrrol-5-one is sourced from PubChem (CID 130465552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).