3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene

C42H62S4 — CID 58239839

About 3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene

3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene (PubChem CID 58239839) has the molecular formula C42H62S4 and a molecular weight of 695.23 g/mol. Its IUPAC name is 3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene.

Molecular Properties

• Compound Name: 3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
• PubChem CID: 58239839
• Molecular Formula: C42H62S4
• Molecular Weight: 695.23 g/mol
• Exact Mass: 694.37
• IUPAC Name: 3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
• SMILES: CCCCCCc1cc(-c2sc(-c3sc(-c4sc(C)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)sc1C
• InChI: InChI=1S/C42H62S4/c1-7-11-15-19-23-33-28-37(44-32(33)6)41-35(25-21-17-13-9-3)30-39(46-41)42-36(26-22-18-14-10-4)29-38(45-42)40-34(27-31(5)43-40)24-20-16-12-8-2/h27-30H,7-26H2,1-6H3
• InChIKey: QDMXXCGBSHJINW-UHFFFAOYSA-N
• XLogP: 16.04
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.23
LogP ≤ 5	16.04
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-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene?

The IUPAC name of 3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene (CID 58239839) is 3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene.

What is the SMILES notation for 3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene?

The canonical SMILES for 3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene is CCCCCCc1cc(-c2sc(-c3sc(-c4sc(C)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)sc1C.

What is the InChIKey of 3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene?

The InChIKey is QDMXXCGBSHJINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62S4/c1-7-11-15-19-23-33-28-37(44-32(33)6)41-35(25-21-17-13-9-3)30-39(46-41)42-36(26-22-18-14-10-4)29-38(45-42)40-34(27-31(5)43-40)24-20-16-12-8-2/h27-30H,7-26H2,1-6H3.

What are the key properties of 3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene?

3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene has a molecular weight of 695.23 g/mol, XLogP of 16.04, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene is sourced from PubChem (CID 58239839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).