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

C82H126N2O2S5 — CID 122379787

IUPAC1-[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
SMILESCCCCCCCCCCCCc1csc(-c2ccc(C3=C4C(=O)N(CC(CCCCCC)CCCCCCCC)C(c5ccc(-c6cc(CCCCCCCCCCCC)c(-c7cccs7)s6)s5)=C4C(=O)N3CC(CCCCCC)CCCCCCCC)s2)c1
InChIInChI=1S/C82H126N2O2S5/c1-7-13-19-25-29-31-33-35-39-45-52-67-60-74(88-64-67)69-55-57-71(89-69)78-76-77(82(86)83(78)62-65(48-41-23-17-11-5)50-43-37-27-21-15-9-3)79(84(81(76)85)63-66(49-42-24-18-12-6)51-44-38-28-22-16-10-4)72-58-56-70(90-72)75-61-68(80(91-75)73-54-47-59-87-73)53-46-40-36-34-32-30-26-20-14-8-2/h47,54-61,64-66H,7-46,48-53,62-63H2,1-6H3
InChIKeySKYZDKQISAEDKA-UHFFFAOYSA-N
MW1332.26 g/mol
LogP28.40
Rot. Bonds55

About 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

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 (PubChem CID 122379787) has the molecular formula C82H126N2O2S5 and a molecular weight of 1332.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID122379787
Molecular FormulaC82H126N2O2S5
Molecular Weight1332.26 g/mol
Exact Mass1330.84
IUPAC Name1-[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
SMILESCCCCCCCCCCCCc1csc(-c2ccc(C3=C4C(=O)N(CC(CCCCCC)CCCCCCCC)C(c5ccc(-c6cc(CCCCCCCCCCCC)c(-c7cccs7)s6)s5)=C4C(=O)N3CC(CCCCCC)CCCCCCCC)s2)c1
InChIInChI=1S/C82H126N2O2S5/c1-7-13-19-25-29-31-33-35-39-45-52-67-60-74(88-64-67)69-55-57-71(89-69)78-76-77(82(86)83(78)62-65(48-41-23-17-11-5)50-43-37-27-21-15-9-3)79(84(81(76)85)63-66(49-42-24-18-12-6)51-44-38-28-22-16-10-4)72-58-56-70(90-72)75-61-68(80(91-75)73-54-47-59-87-73)53-46-40-36-34-32-30-26-20-14-8-2/h47,54-61,64-66H,7-46,48-53,62-63H2,1-6H3
InChIKeySKYZDKQISAEDKA-UHFFFAOYSA-N
XLogP28.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds55
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001332.26
LogP ≤ 528.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCc1csc(-c2ccc(C3=C4C(=O)N(CC(CCCCCC)CCCCCCCC)C(c5ccc(-c6cc(CCCCCCCCCCCC)c(-c7cccs7)s6)s5)=C4C(=O)N3CC(CCCCCC)CCCCCCCC)s2)c1.
What is the InChIKey of 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?
The InChIKey is SKYZDKQISAEDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H126N2O2S5/c1-7-13-19-25-29-31-33-35-39-45-52-67-60-74(88-64-67)69-55-57-71(89-69)78-76-77(82(86)83(78)62-65(48-41-23-17-11-5)50-43-37-27-21-15-9-3)79(84(81(76)85)63-66(49-42-24-18-12-6)51-44-38-28-22-16-10-4)72-58-56-70(90-72)75-61-68(80(91-75)73-54-47-59-87-73)53-46-40-36-34-32-30-26-20-14-8-2/h47,54-61,64-66H,7-46,48-53,62-63H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1332.26 g/mol, XLogP of 28.40, 55 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122379787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).