3-dodecyl-2-[4-dodecyl-5-[(E)-2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]ethenyl]thiophen-2-yl]-5-methylsulfanylthiophene

C67H110S5 — CID 166067903

About 3-dodecyl-2-[4-dodecyl-5-[(E)-2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]ethenyl]thiophen-2-yl]-5-methylsulfanylthiophene

3-dodecyl-2-[4-dodecyl-5-[(E)-2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]ethenyl]thiophen-2-yl]-5-methylsulfanylthiophene (PubChem CID 166067903) has the molecular formula C67H110S5 and a molecular weight of 1075.95 g/mol. Its IUPAC name is 3-dodecyl-2-[4-dodecyl-5-[(E)-2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]ethenyl]thiophen-2-yl]-5-methylsulfanylthiophene.

Molecular Properties

• Compound Name: 3-dodecyl-2-[4-dodecyl-5-[(E)-2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]ethenyl]thiophen-2-yl]-5-methylsulfanylthiophene
• PubChem CID: 166067903
• Molecular Formula: C67H110S5
• Molecular Weight: 1075.95 g/mol
• Exact Mass: 1074.72
• IUPAC Name: 3-dodecyl-2-[4-dodecyl-5-[(E)-2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]ethenyl]thiophen-2-yl]-5-methylsulfanylthiophene
• SMILES: CCCCCCCCCCCCc1cc(-c2sccc2CCCCCCCCCCCC)sc1/C=C/c1sc(-c2sc(SC)cc2CCCCCCCCCCCC)cc1CCCCCCCCCCCC
• InChI: InChI=1S/C67H110S5/c1-6-10-14-18-22-26-30-34-38-42-46-57-52-53-69-66(57)63-54-58(47-43-39-35-31-27-23-19-15-11-7-2)61(70-63)50-51-62-59(48-44-40-36-32-28-24-20-16-12-8-3)55-64(71-62)67-60(56-65(68-5)72-67)49-45-41-37-33-29-25-21-17-13-9-4/h50-56H,6-49H2,1-5H3/b51-50+
• InChIKey: HRNILLIXKMPGJU-VPWQGRENSA-N
• XLogP: 26.01
• TPSA: 0.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 49
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.95
LogP ≤ 5	26.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-2-[4-dodecyl-5-[(E)-2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]ethenyl]thiophen-2-yl]-5-methylsulfanylthiophene?

The IUPAC name of 3-dodecyl-2-[4-dodecyl-5-[(E)-2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]ethenyl]thiophen-2-yl]-5-methylsulfanylthiophene (CID 166067903) is 3-dodecyl-2-[4-dodecyl-5-[(E)-2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]ethenyl]thiophen-2-yl]-5-methylsulfanylthiophene.

What is the SMILES notation for 3-dodecyl-2-[4-dodecyl-5-[(E)-2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]ethenyl]thiophen-2-yl]-5-methylsulfanylthiophene?

The canonical SMILES for 3-dodecyl-2-[4-dodecyl-5-[(E)-2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]ethenyl]thiophen-2-yl]-5-methylsulfanylthiophene is CCCCCCCCCCCCc1cc(-c2sccc2CCCCCCCCCCCC)sc1/C=C/c1sc(-c2sc(SC)cc2CCCCCCCCCCCC)cc1CCCCCCCCCCCC.

What is the InChIKey of 3-dodecyl-2-[4-dodecyl-5-[(E)-2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]ethenyl]thiophen-2-yl]-5-methylsulfanylthiophene?

The InChIKey is HRNILLIXKMPGJU-VPWQGRENSA-N. The full InChI is InChI=1S/C67H110S5/c1-6-10-14-18-22-26-30-34-38-42-46-57-52-53-69-66(57)63-54-58(47-43-39-35-31-27-23-19-15-11-7-2)61(70-63)50-51-62-59(48-44-40-36-32-28-24-20-16-12-8-3)55-64(71-62)67-60(56-65(68-5)72-67)49-45-41-37-33-29-25-21-17-13-9-4/h50-56H,6-49H2,1-5H3/b51-50+.

What are the key properties of 3-dodecyl-2-[4-dodecyl-5-[(E)-2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]ethenyl]thiophen-2-yl]-5-methylsulfanylthiophene?

3-dodecyl-2-[4-dodecyl-5-[(E)-2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]ethenyl]thiophen-2-yl]-5-methylsulfanylthiophene has a molecular weight of 1075.95 g/mol, XLogP of 26.01, 49 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-dodecyl-2-[4-dodecyl-5-[(E)-2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]ethenyl]thiophen-2-yl]-5-methylsulfanylthiophene is sourced from PubChem (CID 166067903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).