1,4-bis[5-(5-bromo-4-dodecylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C158H250Br2N4O4S8 — CID 158607464

IUPAC1,4-bis[5-(5-bromo-4-dodecylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCc1cc(-c2ccc(C3=C4C(=O)N(CC(CCCCCC)CCCCCCCC)C(c5ccc(-c6cc(CCCCCCCCCCCC)c(Br)s6)s5)=C4C(=O)N3CC(CCCCCC)CCCCCCCC)s2)sc1Br.CCCCCCCCCCCCc1cc(-c2ccc(C3=C4C(=O)N(CC(CCCCCC)CCCCCCCC)C(c5ccc(-c6cc(CCCCCCCCCCCC)c(C)s6)s5)=C4C(=O)N3CC(CCCCCC)CCCCCCCC)s2)sc1C
InChIInChI=1S/C80H128N2O2S4.C78H122Br2N2O2S4/c1-9-15-21-27-31-33-35-37-41-47-53-67-59-73(85-63(67)7)69-55-57-71(87-69)77-75-76(80(84)81(77)61-65(49-43-25-19-13-5)51-45-39-29-23-17-11-3)78(82(79(75)83)62-66(50-44-26-20-14-6)52-46-40-30-24-18-12-4)72-58-56-70(88-72)74-60-68(64(8)86-74)54-48-42-38-36-34-32-28-22-16-10-2;1-7-13-19-25-29-31-33-35-39-45-51-63-57-69(87-75(63)79)65-53-55-67(85-65)73-71-72(78(84)81(73)59-61(47-41-23-17-11-5)49-43-37-27-21-15-9-3)74(82(77(71)83)60-62(48-42-24-18-12-6)50-44-38-28-22-16-10-4)68-56-54-66(86-68)70-58-64(76(80)88-70)52-46-40-36-34-32-30-26-20-14-8-2/h55-60,65-66H,9-54,61-62H2,1-8H3;53-58,61-62H,7-52,59-60H2,1-6H3
InChIKeyHWKKCMOEGLOMNR-UHFFFAOYSA-N
MW2686.11 g/mol
LogP55.49
Rot. Bonds108

About 1,4-bis[5-(5-bromo-4-dodecylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

1,4-bis[5-(5-bromo-4-dodecylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 158607464) has the molecular formula C158H250Br2N4O4S8 and a molecular weight of 2686.11 g/mol. Its IUPAC name is 1,4-bis[5-(5-bromo-4-dodecylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1,4-bis[5-(5-bromo-4-dodecylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID158607464
Molecular FormulaC158H250Br2N4O4S8
Molecular Weight2686.11 g/mol
Exact Mass2681.56
IUPAC Name1,4-bis[5-(5-bromo-4-dodecylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCc1cc(-c2ccc(C3=C4C(=O)N(CC(CCCCCC)CCCCCCCC)C(c5ccc(-c6cc(CCCCCCCCCCCC)c(Br)s6)s5)=C4C(=O)N3CC(CCCCCC)CCCCCCCC)s2)sc1Br.CCCCCCCCCCCCc1cc(-c2ccc(C3=C4C(=O)N(CC(CCCCCC)CCCCCCCC)C(c5ccc(-c6cc(CCCCCCCCCCCC)c(C)s6)s5)=C4C(=O)N3CC(CCCCCC)CCCCCCCC)s2)sc1C
InChIInChI=1S/C80H128N2O2S4.C78H122Br2N2O2S4/c1-9-15-21-27-31-33-35-37-41-47-53-67-59-73(85-63(67)7)69-55-57-71(87-69)77-75-76(80(84)81(77)61-65(49-43-25-19-13-5)51-45-39-29-23-17-11-3)78(82(79(75)83)62-66(50-44-26-20-14-6)52-46-40-30-24-18-12-4)72-58-56-70(88-72)74-60-68(64(8)86-74)54-48-42-38-36-34-32-28-22-16-10-2;1-7-13-19-25-29-31-33-35-39-45-51-63-57-69(87-75(63)79)65-53-55-67(85-65)73-71-72(78(84)81(73)59-61(47-41-23-17-11-5)49-43-37-27-21-15-9-3)74(82(77(71)83)60-62(48-42-24-18-12-6)50-44-38-28-22-16-10-4)68-56-54-66(86-68)70-58-64(76(80)88-70)52-46-40-36-34-32-30-26-20-14-8-2/h55-60,65-66H,9-54,61-62H2,1-8H3;53-58,61-62H,7-52,59-60H2,1-6H3
InChIKeyHWKKCMOEGLOMNR-UHFFFAOYSA-N
XLogP55.49
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds108
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002686.11
LogP ≤ 555.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1,4-bis[5-(5-bromo-4-dodecylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione with MolForge

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Related Compounds

1,4-bis[2-(5-bromo-4-dodecylthiophen-2-yl)-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 89023545
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-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 91174048
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
4-(5-bromothiophen-2-yl)-5-(2-hexyldecyl)-2-(2-hexylnonyl)-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 123572038
1-[5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-4-[5-(4-dodecyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122379787
1,4-bis[5-(5-bromo-4-heptylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-didodecyl-2,5-diethynylbenzene;4-[5-[5-[2-(2,5-didodecyl-4-prop-1-ynylphenyl)ethynyl]-4-heptylthiophen-2-yl]thiophen-2-yl]-1-[5-(4-heptyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-methylpentyl)pyrrolo[3,4-c]pyrrole-3,6-dione;oxolane
CID 159073065
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-hexyldecyl)-4-[5-(4-methylphenyl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 67952901
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[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098298
azane;2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)-4-[5-[5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 162678849

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[5-(5-bromo-4-dodecylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 1,4-bis[5-(5-bromo-4-dodecylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 158607464) is 1,4-bis[5-(5-bromo-4-dodecylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 1,4-bis[5-(5-bromo-4-dodecylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 1,4-bis[5-(5-bromo-4-dodecylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCCCc1cc(-c2ccc(C3=C4C(=O)N(CC(CCCCCC)CCCCCCCC)C(c5ccc(-c6cc(CCCCCCCCCCCC)c(Br)s6)s5)=C4C(=O)N3CC(CCCCCC)CCCCCCCC)s2)sc1Br.CCCCCCCCCCCCc1cc(-c2ccc(C3=C4C(=O)N(CC(CCCCCC)CCCCCCCC)C(c5ccc(-c6cc(CCCCCCCCCCCC)c(C)s6)s5)=C4C(=O)N3CC(CCCCCC)CCCCCCCC)s2)sc1C.
What is the InChIKey of 1,4-bis[5-(5-bromo-4-dodecylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is HWKKCMOEGLOMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H128N2O2S4.C78H122Br2N2O2S4/c1-9-15-21-27-31-33-35-37-41-47-53-67-59-73(85-63(67)7)69-55-57-71(87-69)77-75-76(80(84)81(77)61-65(49-43-25-19-13-5)51-45-39-29-23-17-11-3)78(82(79(75)83)62-66(50-44-26-20-14-6)52-46-40-30-24-18-12-4)72-58-56-70(88-72)74-60-68(64(8)86-74)54-48-42-38-36-34-32-28-22-16-10-2;1-7-13-19-25-29-31-33-35-39-45-51-63-57-69(87-75(63)79)65-53-55-67(85-65)73-71-72(78(84)81(73)59-61(47-41-23-17-11-5)49-43-37-27-21-15-9-3)74(82(77(71)83)60-62(48-42-24-18-12-6)50-44-38-28-22-16-10-4)68-56-54-66(86-68)70-58-64(76(80)88-70)52-46-40-36-34-32-30-26-20-14-8-2/h55-60,65-66H,9-54,61-62H2,1-8H3;53-58,61-62H,7-52,59-60H2,1-6H3.
What are the key properties of 1,4-bis[5-(5-bromo-4-dodecylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
1,4-bis[5-(5-bromo-4-dodecylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 2686.11 g/mol, XLogP of 55.49, 108 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[5-(5-bromo-4-dodecylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 158607464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).