3-methyl-5-[5-[4-[(E)-2-[4-[5-(4-methyl-5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]phenyl]thiophen-2-yl]-2-octylthiophene

C48H56S4 — CID 59288548

About 3-methyl-5-[5-[4-[(E)-2-[4-[5-(4-methyl-5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]phenyl]thiophen-2-yl]-2-octylthiophene

3-methyl-5-[5-[4-[(E)-2-[4-[5-(4-methyl-5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]phenyl]thiophen-2-yl]-2-octylthiophene (PubChem CID 59288548) has the molecular formula C48H56S4 and a molecular weight of 761.24 g/mol. Its IUPAC name is 3-methyl-5-[5-[4-[(E)-2-[4-[5-(4-methyl-5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]phenyl]thiophen-2-yl]-2-octylthiophene.

Molecular Properties

• Compound Name: 3-methyl-5-[5-[4-[(E)-2-[4-[5-(4-methyl-5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]phenyl]thiophen-2-yl]-2-octylthiophene
• PubChem CID: 59288548
• Molecular Formula: C48H56S4
• Molecular Weight: 761.24 g/mol
• Exact Mass: 760.33
• IUPAC Name: 3-methyl-5-[5-[4-[(E)-2-[4-[5-(4-methyl-5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]phenyl]thiophen-2-yl]-2-octylthiophene
• SMILES: CCCCCCCCc1sc(-c2ccc(-c3ccc(/C=C/c4ccc(-c5ccc(-c6cc(C)c(CCCCCCCC)s6)s5)cc4)cc3)s2)cc1C
• InChI: InChI=1S/C48H56S4/c1-5-7-9-11-13-15-17-41-35(3)33-47(49-41)45-31-29-43(51-45)39-25-21-37(22-26-39)19-20-38-23-27-40(28-24-38)44-30-32-46(52-44)48-34-36(4)42(50-48)18-16-14-12-10-8-6-2/h19-34H,5-18H2,1-4H3/b20-19+
• InChIKey: KLZCREZMLMDCIF-FMQUCBEESA-N
• XLogP: 17.19
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.24
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[5-[4-[(E)-2-[4-[5-(4-methyl-5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]phenyl]thiophen-2-yl]-2-octylthiophene?

The IUPAC name of 3-methyl-5-[5-[4-[(E)-2-[4-[5-(4-methyl-5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]phenyl]thiophen-2-yl]-2-octylthiophene (CID 59288548) is 3-methyl-5-[5-[4-[(E)-2-[4-[5-(4-methyl-5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]phenyl]thiophen-2-yl]-2-octylthiophene.

What is the SMILES notation for 3-methyl-5-[5-[4-[(E)-2-[4-[5-(4-methyl-5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]phenyl]thiophen-2-yl]-2-octylthiophene?

The canonical SMILES for 3-methyl-5-[5-[4-[(E)-2-[4-[5-(4-methyl-5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]phenyl]thiophen-2-yl]-2-octylthiophene is CCCCCCCCc1sc(-c2ccc(-c3ccc(/C=C/c4ccc(-c5ccc(-c6cc(C)c(CCCCCCCC)s6)s5)cc4)cc3)s2)cc1C.

What is the InChIKey of 3-methyl-5-[5-[4-[(E)-2-[4-[5-(4-methyl-5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]phenyl]thiophen-2-yl]-2-octylthiophene?

The InChIKey is KLZCREZMLMDCIF-FMQUCBEESA-N. The full InChI is InChI=1S/C48H56S4/c1-5-7-9-11-13-15-17-41-35(3)33-47(49-41)45-31-29-43(51-45)39-25-21-37(22-26-39)19-20-38-23-27-40(28-24-38)44-30-32-46(52-44)48-34-36(4)42(50-48)18-16-14-12-10-8-6-2/h19-34H,5-18H2,1-4H3/b20-19+.

What are the key properties of 3-methyl-5-[5-[4-[(E)-2-[4-[5-(4-methyl-5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]phenyl]thiophen-2-yl]-2-octylthiophene?

3-methyl-5-[5-[4-[(E)-2-[4-[5-(4-methyl-5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]phenyl]thiophen-2-yl]-2-octylthiophene has a molecular weight of 761.24 g/mol, XLogP of 17.19, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[5-[4-[(E)-2-[4-[5-(4-methyl-5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]phenyl]thiophen-2-yl]-2-octylthiophene is sourced from PubChem (CID 59288548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).