benzyl 5-[5-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate

C36H33BrO2S5 — CID 100915357

About benzyl 5-[5-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate

benzyl 5-[5-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate (PubChem CID 100915357) has the molecular formula C36H33BrO2S5 and a molecular weight of 737.90 g/mol. Its IUPAC name is benzyl 5-[5-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 5-[5-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
• PubChem CID: 100915357
• Molecular Formula: C36H33BrO2S5
• Molecular Weight: 737.90 g/mol
• Exact Mass: 736.03
• IUPAC Name: benzyl 5-[5-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
• SMILES: CCCCCCCCc1cc(-c2ccc(-c3ccc(C(=O)OCc4ccccc4)s3)s2)sc1-c1ccc(-c2ccc(Br)s2)s1
• InChI: InChI=1S/C36H33BrO2S5/c1-2-3-4-5-6-10-13-25-22-33(44-35(25)31-18-16-28(41-31)29-20-21-34(37)43-29)30-15-14-26(40-30)27-17-19-32(42-27)36(38)39-23-24-11-8-7-9-12-24/h7-9,11-12,14-22H,2-6,10,13,23H2,1H3
• InChIKey: NDIPBJSHIHWGMN-UHFFFAOYSA-N
• XLogP: 13.68
• TPSA: 26.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.90
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[5-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate?

The IUPAC name of benzyl 5-[5-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate (CID 100915357) is benzyl 5-[5-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate.

What is the SMILES notation for benzyl 5-[5-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate?

The canonical SMILES for benzyl 5-[5-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate is CCCCCCCCc1cc(-c2ccc(-c3ccc(C(=O)OCc4ccccc4)s3)s2)sc1-c1ccc(-c2ccc(Br)s2)s1.

What is the InChIKey of benzyl 5-[5-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate?

The InChIKey is NDIPBJSHIHWGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33BrO2S5/c1-2-3-4-5-6-10-13-25-22-33(44-35(25)31-18-16-28(41-31)29-20-21-34(37)43-29)30-15-14-26(40-30)27-17-19-32(42-27)36(38)39-23-24-11-8-7-9-12-24/h7-9,11-12,14-22H,2-6,10,13,23H2,1H3.

What are the key properties of benzyl 5-[5-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate?

benzyl 5-[5-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate has a molecular weight of 737.90 g/mol, XLogP of 13.68, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[5-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 100915357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).