5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid

About 5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid

5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid (PubChem CID 100913776) has the molecular formula C46H54O4S6 and a molecular weight of 863.34 g/mol. Its IUPAC name is 5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name	5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
PubChem CID	100913776
Molecular Formula	C46H54O4S6
Molecular Weight	863.34 g/mol
Exact Mass	862.23
IUPAC Name	5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
SMILES	CCCCCCCCCCc1cc(-c2cc(CCCCCCCCCC)c(-c3ccc(-c4ccc(C(=O)O)s4)s3)s2)sc1-c1ccc(-c2ccc(C(=O)O)s2)s1
InChI	InChI=1S/C46H54O4S6/c1-3-5-7-9-11-13-15-17-19-31-29-41(55-43(31)37-25-21-33(51-37)35-23-27-39(53-35)45(47)48)42-30-32(20-18-16-14-12-10-8-6-4-2)44(56-42)38-26-22-34(52-38)36-24-28-40(54-36)46(49)50/h21-30H,3-20H2,1-2H3,(H,47,48)(H,49,50)
InChIKey	SBFVONQRADROBQ-UHFFFAOYSA-N
XLogP	17.15
TPSA	74.60 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	25
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.34
LogP ≤ 5	17.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid (CID 100913776) is 5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid is CCCCCCCCCCc1cc(-c2cc(CCCCCCCCCC)c(-c3ccc(-c4ccc(C(=O)O)s4)s3)s2)sc1-c1ccc(-c2ccc(C(=O)O)s2)s1.

What is the InChIKey of 5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid?

The InChIKey is SBFVONQRADROBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54O4S6/c1-3-5-7-9-11-13-15-17-19-31-29-41(55-43(31)37-25-21-33(51-37)35-23-27-39(53-35)45(47)48)42-30-32(20-18-16-14-12-10-8-6-4-2)44(56-42)38-26-22-34(52-38)36-24-28-40(54-36)46(49)50/h21-30H,3-20H2,1-2H3,(H,47,48)(H,49,50).

What are the key properties of 5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid?

5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid has a molecular weight of 863.34 g/mol, XLogP of 17.15, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 100913776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).