2-hexyl-5-[5-[5-[13-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentacen-6-yl]thiophen-2-yl]thiophen-2-yl]thiophene

C58H50S6 — CID 101482940

About 2-hexyl-5-[5-[5-[13-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentacen-6-yl]thiophen-2-yl]thiophen-2-yl]thiophene

2-hexyl-5-[5-[5-[13-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentacen-6-yl]thiophen-2-yl]thiophen-2-yl]thiophene (PubChem CID 101482940) has the molecular formula C58H50S6 and a molecular weight of 939.44 g/mol. Its IUPAC name is 2-hexyl-5-[5-[5-[13-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentacen-6-yl]thiophen-2-yl]thiophen-2-yl]thiophene.

Molecular Properties

• Compound Name: 2-hexyl-5-[5-[5-[13-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentacen-6-yl]thiophen-2-yl]thiophen-2-yl]thiophene
• PubChem CID: 101482940
• Molecular Formula: C58H50S6
• Molecular Weight: 939.44 g/mol
• Exact Mass: 938.22
• IUPAC Name: 2-hexyl-5-[5-[5-[13-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentacen-6-yl]thiophen-2-yl]thiophen-2-yl]thiophene
• SMILES: CCCCCCc1ccc(-c2ccc(-c3ccc(-c4c5cc6ccccc6cc5c(-c5ccc(-c6ccc(-c7ccc(CCCCCC)s7)s6)s5)c5cc6ccccc6cc45)s3)s2)s1
• InChI: InChI=1S/C58H50S6/c1-3-5-7-9-19-41-21-23-47(59-41)49-25-27-51(61-49)53-29-31-55(63-53)57-43-33-37-15-11-13-17-39(37)35-45(43)58(46-36-40-18-14-12-16-38(40)34-44(46)57)56-32-30-54(64-56)52-28-26-50(62-52)48-24-22-42(60-48)20-10-8-6-4-2/h11-18,21-36H,3-10,19-20H2,1-2H3
• InChIKey: ZZFIVIKPHBQYLW-UHFFFAOYSA-N
• XLogP: 20.92
• TPSA: 0.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.44
LogP ≤ 5	20.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5-[5-[5-[13-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentacen-6-yl]thiophen-2-yl]thiophen-2-yl]thiophene?

The IUPAC name of 2-hexyl-5-[5-[5-[13-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentacen-6-yl]thiophen-2-yl]thiophen-2-yl]thiophene (CID 101482940) is 2-hexyl-5-[5-[5-[13-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentacen-6-yl]thiophen-2-yl]thiophen-2-yl]thiophene.

What is the SMILES notation for 2-hexyl-5-[5-[5-[13-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentacen-6-yl]thiophen-2-yl]thiophen-2-yl]thiophene?

The canonical SMILES for 2-hexyl-5-[5-[5-[13-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentacen-6-yl]thiophen-2-yl]thiophen-2-yl]thiophene is CCCCCCc1ccc(-c2ccc(-c3ccc(-c4c5cc6ccccc6cc5c(-c5ccc(-c6ccc(-c7ccc(CCCCCC)s7)s6)s5)c5cc6ccccc6cc45)s3)s2)s1.

What is the InChIKey of 2-hexyl-5-[5-[5-[13-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentacen-6-yl]thiophen-2-yl]thiophen-2-yl]thiophene?

The InChIKey is ZZFIVIKPHBQYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H50S6/c1-3-5-7-9-19-41-21-23-47(59-41)49-25-27-51(61-49)53-29-31-55(63-53)57-43-33-37-15-11-13-17-39(37)35-45(43)58(46-36-40-18-14-12-16-38(40)34-44(46)57)56-32-30-54(64-56)52-28-26-50(62-52)48-24-22-42(60-48)20-10-8-6-4-2/h11-18,21-36H,3-10,19-20H2,1-2H3.

What are the key properties of 2-hexyl-5-[5-[5-[13-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentacen-6-yl]thiophen-2-yl]thiophen-2-yl]thiophene?

2-hexyl-5-[5-[5-[13-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentacen-6-yl]thiophen-2-yl]thiophen-2-yl]thiophene has a molecular weight of 939.44 g/mol, XLogP of 20.92, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hexyl-5-[5-[5-[13-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentacen-6-yl]thiophen-2-yl]thiophen-2-yl]thiophene is sourced from PubChem (CID 101482940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).