6-[2,7-bis(5-octylthiophen-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium

C55H86N2S2+2 — CID 132557819

About 6-[2,7-bis(5-octylthiophen-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium

6-[2,7-bis(5-octylthiophen-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium (PubChem CID 132557819) has the molecular formula C55H86N2S2+2 and a molecular weight of 839.44 g/mol. Its IUPAC name is 6-[2,7-bis(5-octylthiophen-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium.

Molecular Properties

• Compound Name: 6-[2,7-bis(5-octylthiophen-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium
• PubChem CID: 132557819
• Molecular Formula: C55H86N2S2+2
• Molecular Weight: 839.44 g/mol
• Exact Mass: 838.62
• IUPAC Name: 6-[2,7-bis(5-octylthiophen-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium
• SMILES: CCCCCCCCc1ccc(-c2ccc3c(c2)C(CCCCCC[N+](C)(C)C)(CCCCCC[N+](C)(C)C)c2cc(-c4ccc(CCCCCCCC)s4)ccc2-3)s1
• InChI: InChI=1S/C55H86N2S2/c1-9-11-13-15-17-23-29-47-33-37-53(58-47)45-31-35-49-50-36-32-46(54-38-34-48(59-54)30-24-18-16-14-12-10-2)44-52(50)55(51(49)43-45,39-25-19-21-27-41-56(3,4)5)40-26-20-22-28-42-57(6,7)8/h31-38,43-44H,9-30,39-42H2,1-8H3/q+2
• InChIKey: TYVWELGHEHLQSC-UHFFFAOYSA-N
• XLogP: 16.53
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 30
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.44
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2,7-bis(5-octylthiophen-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium?

The IUPAC name of 6-[2,7-bis(5-octylthiophen-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium (CID 132557819) is 6-[2,7-bis(5-octylthiophen-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium.

What is the SMILES notation for 6-[2,7-bis(5-octylthiophen-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium?

The canonical SMILES for 6-[2,7-bis(5-octylthiophen-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium is CCCCCCCCc1ccc(-c2ccc3c(c2)C(CCCCCC[N+](C)(C)C)(CCCCCC[N+](C)(C)C)c2cc(-c4ccc(CCCCCCCC)s4)ccc2-3)s1.

What is the InChIKey of 6-[2,7-bis(5-octylthiophen-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium?

The InChIKey is TYVWELGHEHLQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H86N2S2/c1-9-11-13-15-17-23-29-47-33-37-53(58-47)45-31-35-49-50-36-32-46(54-38-34-48(59-54)30-24-18-16-14-12-10-2)44-52(50)55(51(49)43-45,39-25-19-21-27-41-56(3,4)5)40-26-20-22-28-42-57(6,7)8/h31-38,43-44H,9-30,39-42H2,1-8H3/q+2.

What are the key properties of 6-[2,7-bis(5-octylthiophen-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium?

6-[2,7-bis(5-octylthiophen-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium has a molecular weight of 839.44 g/mol, XLogP of 16.53, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2,7-bis(5-octylthiophen-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium is sourced from PubChem (CID 132557819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).