3-(3-chloro-5-ethylphenyl)-2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene

C38H33ClS6 — CID 68915856

About 3-(3-chloro-5-ethylphenyl)-2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene

3-(3-chloro-5-ethylphenyl)-2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene (PubChem CID 68915856) has the molecular formula C38H33ClS6 and a molecular weight of 717.54 g/mol. Its IUPAC name is 3-(3-chloro-5-ethylphenyl)-2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene.

Molecular Properties

• Compound Name: 3-(3-chloro-5-ethylphenyl)-2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene
• PubChem CID: 68915856
• Molecular Formula: C38H33ClS6
• Molecular Weight: 717.54 g/mol
• Exact Mass: 716.06
• IUPAC Name: 3-(3-chloro-5-ethylphenyl)-2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene
• SMILES: CCCCCCc1ccc(-c2ccc(-c3sc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)cc3-c3cc(Cl)cc(CC)c3)s2)s1
• InChI: InChI=1S/C38H33ClS6/c1-3-5-6-7-9-27-11-12-31(41-27)32-17-18-36(44-32)38-28(25-20-24(4-2)21-26(39)22-25)23-37(45-38)35-16-15-34(43-35)33-14-13-30(42-33)29-10-8-19-40-29/h8,10-23H,3-7,9H2,1-2H3
• InChIKey: RARHVHJLFNWVNF-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 0.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.54
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-ethylphenyl)-2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene?

The IUPAC name of 3-(3-chloro-5-ethylphenyl)-2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene (CID 68915856) is 3-(3-chloro-5-ethylphenyl)-2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene.

What is the SMILES notation for 3-(3-chloro-5-ethylphenyl)-2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene?

The canonical SMILES for 3-(3-chloro-5-ethylphenyl)-2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene is CCCCCCc1ccc(-c2ccc(-c3sc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)cc3-c3cc(Cl)cc(CC)c3)s2)s1.

What is the InChIKey of 3-(3-chloro-5-ethylphenyl)-2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene?

The InChIKey is RARHVHJLFNWVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33ClS6/c1-3-5-6-7-9-27-11-12-31(41-27)32-17-18-36(44-32)38-28(25-20-24(4-2)21-26(39)22-25)23-37(45-38)35-16-15-34(43-35)33-14-13-30(42-33)29-10-8-19-40-29/h8,10-23H,3-7,9H2,1-2H3.

What are the key properties of 3-(3-chloro-5-ethylphenyl)-2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene?

3-(3-chloro-5-ethylphenyl)-2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene has a molecular weight of 717.54 g/mol, XLogP of 15.40, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-5-ethylphenyl)-2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene is sourced from PubChem (CID 68915856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).