3-hexyl-5-[2'-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-9,9'-spirobi[fluorene]-2-yl]-2-(4-hexylthiophen-2-yl)thiophene

C65H72S4 — CID 11136835

About 3-hexyl-5-[2'-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-9,9'-spirobi[fluorene]-2-yl]-2-(4-hexylthiophen-2-yl)thiophene

3-hexyl-5-[2'-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-9,9'-spirobi[fluorene]-2-yl]-2-(4-hexylthiophen-2-yl)thiophene (PubChem CID 11136835) has the molecular formula C65H72S4 and a molecular weight of 981.56 g/mol. Its IUPAC name is 3-hexyl-5-[2'-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-9,9'-spirobi[fluorene]-2-yl]-2-(4-hexylthiophen-2-yl)thiophene.

Molecular Properties

• Compound Name: 3-hexyl-5-[2'-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-9,9'-spirobi[fluorene]-2-yl]-2-(4-hexylthiophen-2-yl)thiophene
• PubChem CID: 11136835
• Molecular Formula: C65H72S4
• Molecular Weight: 981.56 g/mol
• Exact Mass: 980.45
• IUPAC Name: 3-hexyl-5-[2'-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-9,9'-spirobi[fluorene]-2-yl]-2-(4-hexylthiophen-2-yl)thiophene
• SMILES: CCCCCCc1csc(-c2sc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(-c5cc(CCCCCC)c(-c6cc(CCCCCC)cs6)s5)cc43)cc2CCCCCC)c1
• InChI: InChI=1S/C65H72S4/c1-5-9-13-17-25-45-37-61(66-43-45)63-49(27-19-15-11-7-3)41-59(68-63)47-33-35-53-51-29-21-23-31-55(51)65(57(53)39-47)56-32-24-22-30-52(56)54-36-34-48(40-58(54)65)60-42-50(28-20-16-12-8-4)64(69-60)62-38-46(44-67-62)26-18-14-10-6-2/h21-24,29-44H,5-20,25-28H2,1-4H3
• InChIKey: OUUBJCDZKXLZTA-UHFFFAOYSA-N
• XLogP: 21.44
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.56
LogP ≤ 5	21.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-5-[2'-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-9,9'-spirobi[fluorene]-2-yl]-2-(4-hexylthiophen-2-yl)thiophene?

The IUPAC name of 3-hexyl-5-[2'-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-9,9'-spirobi[fluorene]-2-yl]-2-(4-hexylthiophen-2-yl)thiophene (CID 11136835) is 3-hexyl-5-[2'-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-9,9'-spirobi[fluorene]-2-yl]-2-(4-hexylthiophen-2-yl)thiophene.

What is the SMILES notation for 3-hexyl-5-[2'-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-9,9'-spirobi[fluorene]-2-yl]-2-(4-hexylthiophen-2-yl)thiophene?

The canonical SMILES for 3-hexyl-5-[2'-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-9,9'-spirobi[fluorene]-2-yl]-2-(4-hexylthiophen-2-yl)thiophene is CCCCCCc1csc(-c2sc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(-c5cc(CCCCCC)c(-c6cc(CCCCCC)cs6)s5)cc43)cc2CCCCCC)c1.

What is the InChIKey of 3-hexyl-5-[2'-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-9,9'-spirobi[fluorene]-2-yl]-2-(4-hexylthiophen-2-yl)thiophene?

The InChIKey is OUUBJCDZKXLZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H72S4/c1-5-9-13-17-25-45-37-61(66-43-45)63-49(27-19-15-11-7-3)41-59(68-63)47-33-35-53-51-29-21-23-31-55(51)65(57(53)39-47)56-32-24-22-30-52(56)54-36-34-48(40-58(54)65)60-42-50(28-20-16-12-8-4)64(69-60)62-38-46(44-67-62)26-18-14-10-6-2/h21-24,29-44H,5-20,25-28H2,1-4H3.

What are the key properties of 3-hexyl-5-[2'-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-9,9'-spirobi[fluorene]-2-yl]-2-(4-hexylthiophen-2-yl)thiophene?

3-hexyl-5-[2'-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-9,9'-spirobi[fluorene]-2-yl]-2-(4-hexylthiophen-2-yl)thiophene has a molecular weight of 981.56 g/mol, XLogP of 21.44, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hexyl-5-[2'-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-9,9'-spirobi[fluorene]-2-yl]-2-(4-hexylthiophen-2-yl)thiophene is sourced from PubChem (CID 11136835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).