2-[5-[5-(3-dodeca-1,3,5,7,9,11-hexaynyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-dodecyl-5-methylthiophene

C42H38S4 — CID 20789363

About 2-[5-[5-(3-dodeca-1,3,5,7,9,11-hexaynyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-dodecyl-5-methylthiophene

2-[5-[5-(3-dodeca-1,3,5,7,9,11-hexaynyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-dodecyl-5-methylthiophene (PubChem CID 20789363) has the molecular formula C42H38S4 and a molecular weight of 671.03 g/mol. Its IUPAC name is 2-[5-[5-(3-dodeca-1,3,5,7,9,11-hexaynyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-dodecyl-5-methylthiophene.

Molecular Properties

• Compound Name: 2-[5-[5-(3-dodeca-1,3,5,7,9,11-hexaynyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-dodecyl-5-methylthiophene
• PubChem CID: 20789363
• Molecular Formula: C42H38S4
• Molecular Weight: 671.03 g/mol
• Exact Mass: 670.19
• IUPAC Name: 2-[5-[5-(3-dodeca-1,3,5,7,9,11-hexaynyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-dodecyl-5-methylthiophene
• SMILES: C#CC#CC#CC#CC#CC#Cc1cc(C)sc1-c1ccc(-c2ccc(-c3sc(C)cc3CCCCCCCCCCCC)s2)s1
• InChI: InChI=1S/C42H38S4/c1-5-7-9-11-13-15-17-19-21-23-25-35-31-33(3)43-41(35)39-29-27-37(45-39)38-28-30-40(46-38)42-36(32-34(4)44-42)26-24-22-20-18-16-14-12-10-8-6-2/h1,27-32H,6,8,10,12,14,16,18,20,22,24,26H2,2-4H3
• InChIKey: LRJHLYJDQHLOPR-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.03
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[5-(3-dodeca-1,3,5,7,9,11-hexaynyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-dodecyl-5-methylthiophene?

The IUPAC name of 2-[5-[5-(3-dodeca-1,3,5,7,9,11-hexaynyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-dodecyl-5-methylthiophene (CID 20789363) is 2-[5-[5-(3-dodeca-1,3,5,7,9,11-hexaynyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-dodecyl-5-methylthiophene.

What is the SMILES notation for 2-[5-[5-(3-dodeca-1,3,5,7,9,11-hexaynyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-dodecyl-5-methylthiophene?

The canonical SMILES for 2-[5-[5-(3-dodeca-1,3,5,7,9,11-hexaynyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-dodecyl-5-methylthiophene is C#CC#CC#CC#CC#CC#Cc1cc(C)sc1-c1ccc(-c2ccc(-c3sc(C)cc3CCCCCCCCCCCC)s2)s1.

What is the InChIKey of 2-[5-[5-(3-dodeca-1,3,5,7,9,11-hexaynyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-dodecyl-5-methylthiophene?

The InChIKey is LRJHLYJDQHLOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38S4/c1-5-7-9-11-13-15-17-19-21-23-25-35-31-33(3)43-41(35)39-29-27-37(45-39)38-28-30-40(46-38)42-36(32-34(4)44-42)26-24-22-20-18-16-14-12-10-8-6-2/h1,27-32H,6,8,10,12,14,16,18,20,22,24,26H2,2-4H3.

What are the key properties of 2-[5-[5-(3-dodeca-1,3,5,7,9,11-hexaynyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-dodecyl-5-methylthiophene?

2-[5-[5-(3-dodeca-1,3,5,7,9,11-hexaynyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-dodecyl-5-methylthiophene has a molecular weight of 671.03 g/mol, XLogP of 12.01, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-(3-dodeca-1,3,5,7,9,11-hexaynyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-dodecyl-5-methylthiophene is sourced from PubChem (CID 20789363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).