4-pentyl-5-[5-[5-[5-(3-pentylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde

C31H32OS5 — CID 100938452

About 4-pentyl-5-[5-[5-[5-(3-pentylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde

4-pentyl-5-[5-[5-[5-(3-pentylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde (PubChem CID 100938452) has the molecular formula C31H32OS5 and a molecular weight of 580.93 g/mol. Its IUPAC name is 4-pentyl-5-[5-[5-[5-(3-pentylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

• Compound Name: 4-pentyl-5-[5-[5-[5-(3-pentylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde
• PubChem CID: 100938452
• Molecular Formula: C31H32OS5
• Molecular Weight: 580.93 g/mol
• Exact Mass: 580.11
• IUPAC Name: 4-pentyl-5-[5-[5-[5-(3-pentylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde
• SMILES: CCCCCc1ccsc1-c1ccc(-c2ccc(-c3ccc(-c4sc(C=O)cc4CCCCC)s3)s2)s1
• InChI: InChI=1S/C31H32OS5/c1-3-5-7-9-21-17-18-33-30(21)28-15-13-26(36-28)24-11-12-25(35-24)27-14-16-29(37-27)31-22(10-8-6-4-2)19-23(20-32)34-31/h11-20H,3-10H2,1-2H3
• InChIKey: HCFLJIMTFKAATI-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 17.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.93
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-5-[5-[5-[5-(3-pentylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde?

The IUPAC name of 4-pentyl-5-[5-[5-[5-(3-pentylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde (CID 100938452) is 4-pentyl-5-[5-[5-[5-(3-pentylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde.

What is the SMILES notation for 4-pentyl-5-[5-[5-[5-(3-pentylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde?

The canonical SMILES for 4-pentyl-5-[5-[5-[5-(3-pentylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde is CCCCCc1ccsc1-c1ccc(-c2ccc(-c3ccc(-c4sc(C=O)cc4CCCCC)s3)s2)s1.

What is the InChIKey of 4-pentyl-5-[5-[5-[5-(3-pentylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde?

The InChIKey is HCFLJIMTFKAATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32OS5/c1-3-5-7-9-21-17-18-33-30(21)28-15-13-26(36-28)24-11-12-25(35-24)27-14-16-29(37-27)31-22(10-8-6-4-2)19-23(20-32)34-31/h11-20H,3-10H2,1-2H3.

What are the key properties of 4-pentyl-5-[5-[5-[5-(3-pentylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde?

4-pentyl-5-[5-[5-[5-(3-pentylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde has a molecular weight of 580.93 g/mol, XLogP of 11.94, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-pentyl-5-[5-[5-[5-(3-pentylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 100938452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).