3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene

C36H42S4 — CID 58121713

About 3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene

3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene (PubChem CID 58121713) has the molecular formula C36H42S4 and a molecular weight of 603.00 g/mol. Its IUPAC name is 3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene.

Molecular Properties

• Compound Name: 3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
• PubChem CID: 58121713
• Molecular Formula: C36H42S4
• Molecular Weight: 603.00 g/mol
• Exact Mass: 602.22
• IUPAC Name: 3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
• SMILES: CCCCCCc1cc(C)sc1-c1ccc(-c2ccc(-c3sc(-c4cccc(C)c4)cc3CCCCCC)s2)s1
• InChI: InChI=1S/C36H42S4/c1-5-7-9-11-15-28-23-26(4)37-35(28)32-20-18-30(38-32)31-19-21-33(39-31)36-29(16-12-10-8-6-2)24-34(40-36)27-17-13-14-25(3)22-27/h13-14,17-24H,5-12,15-16H2,1-4H3
• InChIKey: NQFHVDOGGKOGJY-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.00
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene?

The IUPAC name of 3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene (CID 58121713) is 3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene.

What is the SMILES notation for 3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene?

The canonical SMILES for 3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene is CCCCCCc1cc(C)sc1-c1ccc(-c2ccc(-c3sc(-c4cccc(C)c4)cc3CCCCCC)s2)s1.

What is the InChIKey of 3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene?

The InChIKey is NQFHVDOGGKOGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42S4/c1-5-7-9-11-15-28-23-26(4)37-35(28)32-20-18-30(38-32)31-19-21-33(39-31)36-29(16-12-10-8-6-2)24-34(40-36)27-17-13-14-25(3)22-27/h13-14,17-24H,5-12,15-16H2,1-4H3.

What are the key properties of 3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene?

3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene has a molecular weight of 603.00 g/mol, XLogP of 13.46, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene is sourced from PubChem (CID 58121713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).