benzyl 2-[2,5-bis[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-3-yl]acetate

C53H56O2S7 — CID 101055827

About benzyl 2-[2,5-bis[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-3-yl]acetate

benzyl 2-[2,5-bis[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-3-yl]acetate (PubChem CID 101055827) has the molecular formula C53H56O2S7 and a molecular weight of 949.50 g/mol. Its IUPAC name is benzyl 2-[2,5-bis[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-3-yl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[2,5-bis[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-3-yl]acetate
• PubChem CID: 101055827
• Molecular Formula: C53H56O2S7
• Molecular Weight: 949.50 g/mol
• Exact Mass: 948.23
• IUPAC Name: benzyl 2-[2,5-bis[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-3-yl]acetate
• SMILES: CCCCCCCCc1cc(-c2cc(CC(=O)OCc3ccccc3)c(-c3cc(CCCCCCCC)c(-c4ccc(-c5cccs5)s4)s3)s2)sc1-c1ccc(-c2cccs2)s1
• InChI: InChI=1S/C53H56O2S7/c1-3-5-7-9-11-16-22-38-32-47(60-51(38)45-28-26-43(58-45)41-24-18-30-56-41)48-34-40(35-50(54)55-36-37-20-14-13-15-21-37)53(61-48)49-33-39(23-17-12-10-8-6-4-2)52(62-49)46-29-27-44(59-46)42-25-19-31-57-42/h13-15,18-21,24-34H,3-12,16-17,22-23,35-36H2,1-2H3
• InChIKey: UADYUPVWWFCFJQ-UHFFFAOYSA-N
• XLogP: 19.21
• TPSA: 26.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.50
LogP ≤ 5	19.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2,5-bis[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-3-yl]acetate?

The IUPAC name of benzyl 2-[2,5-bis[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-3-yl]acetate (CID 101055827) is benzyl 2-[2,5-bis[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-3-yl]acetate.

What is the SMILES notation for benzyl 2-[2,5-bis[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-3-yl]acetate?

The canonical SMILES for benzyl 2-[2,5-bis[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-3-yl]acetate is CCCCCCCCc1cc(-c2cc(CC(=O)OCc3ccccc3)c(-c3cc(CCCCCCCC)c(-c4ccc(-c5cccs5)s4)s3)s2)sc1-c1ccc(-c2cccs2)s1.

What is the InChIKey of benzyl 2-[2,5-bis[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-3-yl]acetate?

The InChIKey is UADYUPVWWFCFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56O2S7/c1-3-5-7-9-11-16-22-38-32-47(60-51(38)45-28-26-43(58-45)41-24-18-30-56-41)48-34-40(35-50(54)55-36-37-20-14-13-15-21-37)53(61-48)49-33-39(23-17-12-10-8-6-4-2)52(62-49)46-29-27-44(59-46)42-25-19-31-57-42/h13-15,18-21,24-34H,3-12,16-17,22-23,35-36H2,1-2H3.

What are the key properties of benzyl 2-[2,5-bis[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-3-yl]acetate?

benzyl 2-[2,5-bis[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-3-yl]acetate has a molecular weight of 949.50 g/mol, XLogP of 19.21, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2,5-bis[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-3-yl]acetate is sourced from PubChem (CID 101055827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).