2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene

C52H72S6 — CID 59638614

About 2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene

2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene (PubChem CID 59638614) has the molecular formula C52H72S6 and a molecular weight of 889.55 g/mol. Its IUPAC name is 2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene.

Molecular Properties

• Compound Name: 2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene
• PubChem CID: 59638614
• Molecular Formula: C52H72S6
• Molecular Weight: 889.55 g/mol
• Exact Mass: 888.40
• IUPAC Name: 2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene
• SMILES: CCCCCCCCCCCCCCc1cc(-c2cc3sc(-c4cc(CCCCCCCCCCCCCC)c(-c5ccc(C)s5)s4)cc3s2)sc1-c1ccc(C)s1
• InChI: InChI=1S/C52H72S6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-41-35-45(57-51(41)43-33-31-39(3)53-43)47-37-49-50(55-47)38-48(56-49)46-36-42(52(58-46)44-34-32-40(4)54-44)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h31-38H,5-30H2,1-4H3
• InChIKey: FWZUSFOYOXQGOX-UHFFFAOYSA-N
• XLogP: 20.98
• TPSA: 0.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.55
LogP ≤ 5	20.98
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 2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene?

The IUPAC name of 2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene (CID 59638614) is 2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene.

What is the SMILES notation for 2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene?

The canonical SMILES for 2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene is CCCCCCCCCCCCCCc1cc(-c2cc3sc(-c4cc(CCCCCCCCCCCCCC)c(-c5ccc(C)s5)s4)cc3s2)sc1-c1ccc(C)s1.

What is the InChIKey of 2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene?

The InChIKey is FWZUSFOYOXQGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72S6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-41-35-45(57-51(41)43-33-31-39(3)53-43)47-37-49-50(55-47)38-48(56-49)46-36-42(52(58-46)44-34-32-40(4)54-44)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h31-38H,5-30H2,1-4H3.

What are the key properties of 2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene?

2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene has a molecular weight of 889.55 g/mol, XLogP of 20.98, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene is sourced from PubChem (CID 59638614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).