1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-4-[5-[5-[5-[1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C116H142N6O4S7 — CID 132849257

IUPAC1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-4-[5-[5-[5-[1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCn1c2ccc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(-c7ccc(-c8ccc(C9=C%10C(=O)N(CC(CC)CCCC)C(c%11ccc(-c%12ccc%13c(c%12)c%12c%14ccccc%14sc%12n%13CCCCCCCCCCCC)s%11)=C%10C(=O)N9CC(CC)CCCC)s8)s7)s6)=C5C(=O)N4CC(CC)CCCC)s3)cc2c2c3ccccc3sc21
InChIInChI=1S/C116H142N6O4S7/c1-11-21-27-29-31-33-35-37-39-45-69-117-87-57-55-81(71-85(87)101-83-51-41-43-53-91(83)132-115(101)117)89-59-65-97(127-89)107-103-105(113(125)119(107)73-77(17-7)47-23-13-3)109(121(111(103)123)75-79(19-9)49-25-15-5)99-67-63-95(130-99)93-61-62-94(129-93)96-64-68-100(131-96)110-106-104(112(124)122(110)76-80(20-10)50-26-16-6)108(120(114(106)126)74-78(18-8)48-24-14-4)98-66-60-90(128-98)82-56-58-88-86(72-82)102-84-52-42-44-54-92(84)133-116(102)118(88)70-46-40-38-36-34-32-30-28-22-12-2/h41-44,51-68,71-72,77-80H,11-40,45-50,69-70,73-76H2,1-10H3
InChIKeyPIQRWCJJUXGCJM-UHFFFAOYSA-N
MW1908.92 g/mol
LogP35.63
Rot. Bonds54

About 1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-4-[5-[5-[5-[1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione

1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-4-[5-[5-[5-[1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 132849257) has the molecular formula C116H142N6O4S7 and a molecular weight of 1908.92 g/mol. Its IUPAC name is 1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-4-[5-[5-[5-[1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-4-[5-[5-[5-[1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID132849257
Molecular FormulaC116H142N6O4S7
Molecular Weight1908.92 g/mol
Exact Mass1906.91
IUPAC Name1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-4-[5-[5-[5-[1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCn1c2ccc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(-c7ccc(-c8ccc(C9=C%10C(=O)N(CC(CC)CCCC)C(c%11ccc(-c%12ccc%13c(c%12)c%12c%14ccccc%14sc%12n%13CCCCCCCCCCCC)s%11)=C%10C(=O)N9CC(CC)CCCC)s8)s7)s6)=C5C(=O)N4CC(CC)CCCC)s3)cc2c2c3ccccc3sc21
InChIInChI=1S/C116H142N6O4S7/c1-11-21-27-29-31-33-35-37-39-45-69-117-87-57-55-81(71-85(87)101-83-51-41-43-53-91(83)132-115(101)117)89-59-65-97(127-89)107-103-105(113(125)119(107)73-77(17-7)47-23-13-3)109(121(111(103)123)75-79(19-9)49-25-15-5)99-67-63-95(130-99)93-61-62-94(129-93)96-64-68-100(131-96)110-106-104(112(124)122(110)76-80(20-10)50-26-16-6)108(120(114(106)126)74-78(18-8)48-24-14-4)98-66-60-90(128-98)82-56-58-88-86(72-82)102-84-52-42-44-54-92(84)133-116(102)118(88)70-46-40-38-36-34-32-30-28-22-12-2/h41-44,51-68,71-72,77-80H,11-40,45-50,69-70,73-76H2,1-10H3
InChIKeyPIQRWCJJUXGCJM-UHFFFAOYSA-N
XLogP35.63
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds54
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001908.92
LogP ≤ 535.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-4-[5-[5-[5-[1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione with MolForge

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Related Compounds

4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102502113
1,4-bis[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]phenyl]-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102113352
1-[5-(7-tert-butyl-9-hexylcarbazol-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 91414216
2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102501653
4-[5-[2-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis(4-hexylphenyl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118406605
2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102308200
1,4-bis[5-(18,19-dioxo-5-thiapentacyclo[9.6.2.02,10.04,8.012,17]nonadeca-1,3,6,8,10,12,14,16-octaen-6-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122386862
2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 53242294
9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
CID 134391330
4-[5-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102492836
4-[5-[2-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis(2-ethylhexyl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118406609
1,5-bis(2-decyltetradecyl)-3-[5-[9-(2-ethylhexyl)carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)pyrrolo[2,3-f]indole-2,6-dione
CID 158244463

Frequently Asked Questions

What is the IUPAC name of 1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-4-[5-[5-[5-[1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-4-[5-[5-[5-[1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 132849257) is 1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-4-[5-[5-[5-[1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-4-[5-[5-[5-[1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-4-[5-[5-[5-[1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCCCn1c2ccc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(-c7ccc(-c8ccc(C9=C%10C(=O)N(CC(CC)CCCC)C(c%11ccc(-c%12ccc%13c(c%12)c%12c%14ccccc%14sc%12n%13CCCCCCCCCCCC)s%11)=C%10C(=O)N9CC(CC)CCCC)s8)s7)s6)=C5C(=O)N4CC(CC)CCCC)s3)cc2c2c3ccccc3sc21.
What is the InChIKey of 1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-4-[5-[5-[5-[1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is PIQRWCJJUXGCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H142N6O4S7/c1-11-21-27-29-31-33-35-37-39-45-69-117-87-57-55-81(71-85(87)101-83-51-41-43-53-91(83)132-115(101)117)89-59-65-97(127-89)107-103-105(113(125)119(107)73-77(17-7)47-23-13-3)109(121(111(103)123)75-79(19-9)49-25-15-5)99-67-63-95(130-99)93-61-62-94(129-93)96-64-68-100(131-96)110-106-104(112(124)122(110)76-80(20-10)50-26-16-6)108(120(114(106)126)74-78(18-8)48-24-14-4)98-66-60-90(128-98)82-56-58-88-86(72-82)102-84-52-42-44-54-92(84)133-116(102)118(88)70-46-40-38-36-34-32-30-28-22-12-2/h41-44,51-68,71-72,77-80H,11-40,45-50,69-70,73-76H2,1-10H3.
What are the key properties of 1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-4-[5-[5-[5-[1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-4-[5-[5-[5-[1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1908.92 g/mol, XLogP of 35.63, 54 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-4-[5-[5-[5-[1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 132849257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).