5-[5-[5-(5-tert-butylthiophen-2-yl)-3,6-didodecylthieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-(2-methylbutan-2-yl)-2,6-diphenylpyrrolo[3,4-f]isoindole-3,7-dione

C69H86N2O2S4 — CID 130307771

IUPAC5-[5-[5-(5-tert-butylthiophen-2-yl)-3,6-didodecylthieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-(2-methylbutan-2-yl)-2,6-diphenylpyrrolo[3,4-f]isoindole-3,7-dione
SMILESCCCCCCCCCCCCc1c(-c2ccc(C3=c4cc5c(cc4C(=O)N3c3ccccc3)=C(C(C)(C)CC)N(c3ccccc3)C5=O)s2)sc2c(CCCCCCCCCCCC)c(-c3ccc(C(C)(C)C)s3)sc12
InChIInChI=1S/C69H86N2O2S4/c1-9-12-14-16-18-20-22-24-26-34-40-50-61(76-64-51(41-35-27-25-23-21-19-17-15-13-10-2)62(77-63(50)64)58-44-45-59(75-58)68(4,5)6)57-43-42-56(74-57)60-52-46-55-53(47-54(52)66(72)70(60)48-36-30-28-31-37-48)65(69(7,8)11-3)71(67(55)73)49-38-32-29-33-39-49/h28-33,36-39,42-47H,9-27,34-35,40-41H2,1-8H3
InChIKeyFPAJDNPVPZFJAD-UHFFFAOYSA-N
MW1103.73 g/mol
LogP20.67
Rot. Bonds29

About 5-[5-[5-(5-tert-butylthiophen-2-yl)-3,6-didodecylthieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-(2-methylbutan-2-yl)-2,6-diphenylpyrrolo[3,4-f]isoindole-3,7-dione

5-[5-[5-(5-tert-butylthiophen-2-yl)-3,6-didodecylthieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-(2-methylbutan-2-yl)-2,6-diphenylpyrrolo[3,4-f]isoindole-3,7-dione (PubChem CID 130307771) has the molecular formula C69H86N2O2S4 and a molecular weight of 1103.73 g/mol. Its IUPAC name is 5-[5-[5-(5-tert-butylthiophen-2-yl)-3,6-didodecylthieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-(2-methylbutan-2-yl)-2,6-diphenylpyrrolo[3,4-f]isoindole-3,7-dione.

Molecular Properties

Compound Name5-[5-[5-(5-tert-butylthiophen-2-yl)-3,6-didodecylthieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-(2-methylbutan-2-yl)-2,6-diphenylpyrrolo[3,4-f]isoindole-3,7-dione
PubChem CID130307771
Molecular FormulaC69H86N2O2S4
Molecular Weight1103.73 g/mol
Exact Mass1102.56
IUPAC Name5-[5-[5-(5-tert-butylthiophen-2-yl)-3,6-didodecylthieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-(2-methylbutan-2-yl)-2,6-diphenylpyrrolo[3,4-f]isoindole-3,7-dione
SMILESCCCCCCCCCCCCc1c(-c2ccc(C3=c4cc5c(cc4C(=O)N3c3ccccc3)=C(C(C)(C)CC)N(c3ccccc3)C5=O)s2)sc2c(CCCCCCCCCCCC)c(-c3ccc(C(C)(C)C)s3)sc12
InChIInChI=1S/C69H86N2O2S4/c1-9-12-14-16-18-20-22-24-26-34-40-50-61(76-64-51(41-35-27-25-23-21-19-17-15-13-10-2)62(77-63(50)64)58-44-45-59(75-58)68(4,5)6)57-43-42-56(74-57)60-52-46-55-53(47-54(52)66(72)70(60)48-36-30-28-31-37-48)65(69(7,8)11-3)71(67(55)73)49-38-32-29-33-39-49/h28-33,36-39,42-47H,9-27,34-35,40-41H2,1-8H3
InChIKeyFPAJDNPVPZFJAD-UHFFFAOYSA-N
XLogP20.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.73
LogP ≤ 520.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[5-[5-(5-tert-butylthiophen-2-yl)-3,6-didodecylthieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-(2-methylbutan-2-yl)-2,6-diphenylpyrrolo[3,4-f]isoindole-3,7-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 5-[5-[5-(5-tert-butylthiophen-2-yl)-3,6-didodecylthieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-(2-methylbutan-2-yl)-2,6-diphenylpyrrolo[3,4-f]isoindole-3,7-dione?
The IUPAC name of 5-[5-[5-(5-tert-butylthiophen-2-yl)-3,6-didodecylthieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-(2-methylbutan-2-yl)-2,6-diphenylpyrrolo[3,4-f]isoindole-3,7-dione (CID 130307771) is 5-[5-[5-(5-tert-butylthiophen-2-yl)-3,6-didodecylthieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-(2-methylbutan-2-yl)-2,6-diphenylpyrrolo[3,4-f]isoindole-3,7-dione.
What is the SMILES notation for 5-[5-[5-(5-tert-butylthiophen-2-yl)-3,6-didodecylthieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-(2-methylbutan-2-yl)-2,6-diphenylpyrrolo[3,4-f]isoindole-3,7-dione?
The canonical SMILES for 5-[5-[5-(5-tert-butylthiophen-2-yl)-3,6-didodecylthieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-(2-methylbutan-2-yl)-2,6-diphenylpyrrolo[3,4-f]isoindole-3,7-dione is CCCCCCCCCCCCc1c(-c2ccc(C3=c4cc5c(cc4C(=O)N3c3ccccc3)=C(C(C)(C)CC)N(c3ccccc3)C5=O)s2)sc2c(CCCCCCCCCCCC)c(-c3ccc(C(C)(C)C)s3)sc12.
What is the InChIKey of 5-[5-[5-(5-tert-butylthiophen-2-yl)-3,6-didodecylthieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-(2-methylbutan-2-yl)-2,6-diphenylpyrrolo[3,4-f]isoindole-3,7-dione?
The InChIKey is FPAJDNPVPZFJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H86N2O2S4/c1-9-12-14-16-18-20-22-24-26-34-40-50-61(76-64-51(41-35-27-25-23-21-19-17-15-13-10-2)62(77-63(50)64)58-44-45-59(75-58)68(4,5)6)57-43-42-56(74-57)60-52-46-55-53(47-54(52)66(72)70(60)48-36-30-28-31-37-48)65(69(7,8)11-3)71(67(55)73)49-38-32-29-33-39-49/h28-33,36-39,42-47H,9-27,34-35,40-41H2,1-8H3.
What are the key properties of 5-[5-[5-(5-tert-butylthiophen-2-yl)-3,6-didodecylthieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-(2-methylbutan-2-yl)-2,6-diphenylpyrrolo[3,4-f]isoindole-3,7-dione?
5-[5-[5-(5-tert-butylthiophen-2-yl)-3,6-didodecylthieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-(2-methylbutan-2-yl)-2,6-diphenylpyrrolo[3,4-f]isoindole-3,7-dione has a molecular weight of 1103.73 g/mol, XLogP of 20.67, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-(5-tert-butylthiophen-2-yl)-3,6-didodecylthieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-(2-methylbutan-2-yl)-2,6-diphenylpyrrolo[3,4-f]isoindole-3,7-dione is sourced from PubChem (CID 130307771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).