2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

C54H76N2O2S4 — CID 102308200

IUPAC2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCc1ccc(-c2ccc(C3=C4C(=O)N(CC(CC)CCCC)C(c5ccc(-c6ccc(CCCCCCCC)s6)s5)=C4C(=O)N3CC(CC)CCCC)s2)s1
InChIInChI=1S/C54H76N2O2S4/c1-7-13-17-19-21-23-27-41-29-31-43(59-41)45-33-35-47(61-45)51-49-50(54(58)55(51)37-39(11-5)25-15-9-3)52(56(53(49)57)38-40(12-6)26-16-10-4)48-36-34-46(62-48)44-32-30-42(60-44)28-24-22-20-18-14-8-2/h29-36,39-40H,7-28,37-38H2,1-6H3
InChIKeyKVGBKHVJMOPSNW-UHFFFAOYSA-N
MW913.48 g/mol
LogP17.31
Rot. Bonds30

About 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 102308200) has the molecular formula C54H76N2O2S4 and a molecular weight of 913.48 g/mol. Its IUPAC name is 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID102308200
Molecular FormulaC54H76N2O2S4
Molecular Weight913.48 g/mol
Exact Mass912.48
IUPAC Name2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCc1ccc(-c2ccc(C3=C4C(=O)N(CC(CC)CCCC)C(c5ccc(-c6ccc(CCCCCCCC)s6)s5)=C4C(=O)N3CC(CC)CCCC)s2)s1
InChIInChI=1S/C54H76N2O2S4/c1-7-13-17-19-21-23-27-41-29-31-43(59-41)45-33-35-47(61-45)51-49-50(54(58)55(51)37-39(11-5)25-15-9-3)52(56(53(49)57)38-40(12-6)26-16-10-4)48-36-34-46(62-48)44-32-30-42(60-44)28-24-22-20-18-14-8-2/h29-36,39-40H,7-28,37-38H2,1-6H3
InChIKeyKVGBKHVJMOPSNW-UHFFFAOYSA-N
XLogP17.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.48
LogP ≤ 517.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122384458
1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098315
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
4-(5-tert-butylthiophen-2-yl)-1-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;ethane
CID 143982245
2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102501653
2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122226969
2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-methyl-5-propan-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 139513816
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
4-[5-[19-[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]-11,24-bis(2-ethylhexyl)-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaen-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 132581562
4-[5-[14-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-5,15-dihexyl-3,7,10,13,17-pentathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102335630
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

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 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) is 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCc1ccc(-c2ccc(C3=C4C(=O)N(CC(CC)CCCC)C(c5ccc(-c6ccc(CCCCCCCC)s6)s5)=C4C(=O)N3CC(CC)CCCC)s2)s1.
What is the InChIKey of 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is KVGBKHVJMOPSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H76N2O2S4/c1-7-13-17-19-21-23-27-41-29-31-43(59-41)45-33-35-47(61-45)51-49-50(54(58)55(51)37-39(11-5)25-15-9-3)52(56(53(49)57)38-40(12-6)26-16-10-4)48-36-34-46(62-48)44-32-30-42(60-44)28-24-22-20-18-14-8-2/h29-36,39-40H,7-28,37-38H2,1-6H3.
What are the key properties of 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 913.48 g/mol, XLogP of 17.31, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 102308200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).