2-[5-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3-hexyl-5-methylthiophene

C48H54O2S4 — CID 23576559

About 2-[5-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3-hexyl-5-methylthiophene

2-[5-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3-hexyl-5-methylthiophene (PubChem CID 23576559) has the molecular formula C48H54O2S4 and a molecular weight of 791.23 g/mol. Its IUPAC name is 2-[5-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3-hexyl-5-methylthiophene.

Molecular Properties

• Compound Name: 2-[5-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3-hexyl-5-methylthiophene
• PubChem CID: 23576559
• Molecular Formula: C48H54O2S4
• Molecular Weight: 791.23 g/mol
• Exact Mass: 790.30
• IUPAC Name: 2-[5-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3-hexyl-5-methylthiophene
• SMILES: C#CC#CC#COc1cc(-c2ccc(-c3sc(C)cc3CCCCCC)s2)c(OCCCCCC)cc1-c1ccc(-c2sc(C)cc2CCCCCC)s1
• InChI: InChI=1S/C48H54O2S4/c1-7-11-15-19-23-37-31-35(5)51-47(37)45-27-25-43(53-45)39-33-42(50-30-22-18-14-10-4)40(34-41(39)49-29-21-17-13-9-3)44-26-28-46(54-44)48-38(32-36(6)52-48)24-20-16-12-8-2/h3,25-28,31-34H,7-8,10-12,14-16,18-20,22-24,30H2,1-2,4-6H3
• InChIKey: PAHAWQHPPOTGBC-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 18.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.23
LogP ≤ 5	15.40
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3-hexyl-5-methylthiophene?

The IUPAC name of 2-[5-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3-hexyl-5-methylthiophene (CID 23576559) is 2-[5-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3-hexyl-5-methylthiophene.

What is the SMILES notation for 2-[5-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3-hexyl-5-methylthiophene?

The canonical SMILES for 2-[5-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3-hexyl-5-methylthiophene is C#CC#CC#COc1cc(-c2ccc(-c3sc(C)cc3CCCCCC)s2)c(OCCCCCC)cc1-c1ccc(-c2sc(C)cc2CCCCCC)s1.

What is the InChIKey of 2-[5-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3-hexyl-5-methylthiophene?

The InChIKey is PAHAWQHPPOTGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54O2S4/c1-7-11-15-19-23-37-31-35(5)51-47(37)45-27-25-43(53-45)39-33-42(50-30-22-18-14-10-4)40(34-41(39)49-29-21-17-13-9-3)44-26-28-46(54-44)48-38(32-36(6)52-48)24-20-16-12-8-2/h3,25-28,31-34H,7-8,10-12,14-16,18-20,22-24,30H2,1-2,4-6H3.

What are the key properties of 2-[5-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3-hexyl-5-methylthiophene?

2-[5-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3-hexyl-5-methylthiophene has a molecular weight of 791.23 g/mol, XLogP of 15.40, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3-hexyl-5-methylthiophene is sourced from PubChem (CID 23576559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).