6-[4-[2-[5-[2-(3,4-dicyanophenyl)ethynyl]thiophen-2-yl]ethynyl]phenoxy]hexyl prop-2-enoate

C31H24N2O3S — CID 58721176

About 6-[4-[2-[5-[2-(3,4-dicyanophenyl)ethynyl]thiophen-2-yl]ethynyl]phenoxy]hexyl prop-2-enoate

6-[4-[2-[5-[2-(3,4-dicyanophenyl)ethynyl]thiophen-2-yl]ethynyl]phenoxy]hexyl prop-2-enoate (PubChem CID 58721176) has the molecular formula C31H24N2O3S and a molecular weight of 504.61 g/mol. Its IUPAC name is 6-[4-[2-[5-[2-(3,4-dicyanophenyl)ethynyl]thiophen-2-yl]ethynyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

• Compound Name: 6-[4-[2-[5-[2-(3,4-dicyanophenyl)ethynyl]thiophen-2-yl]ethynyl]phenoxy]hexyl prop-2-enoate
• PubChem CID: 58721176
• Molecular Formula: C31H24N2O3S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.15
• IUPAC Name: 6-[4-[2-[5-[2-(3,4-dicyanophenyl)ethynyl]thiophen-2-yl]ethynyl]phenoxy]hexyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(C#N)c(C#N)c3)s2)cc1
• InChI: InChI=1S/C31H24N2O3S/c1-2-31(34)36-20-6-4-3-5-19-35-28-13-8-24(9-14-28)10-15-29-17-18-30(37-29)16-11-25-7-12-26(22-32)27(21-25)23-33/h2,7-9,12-14,17-18,21H,1,3-6,19-20H2
• InChIKey: NKAYFCWOGSVUGN-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 83.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	5.96
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[5-[2-(3,4-dicyanophenyl)ethynyl]thiophen-2-yl]ethynyl]phenoxy]hexyl prop-2-enoate?

The IUPAC name of 6-[4-[2-[5-[2-(3,4-dicyanophenyl)ethynyl]thiophen-2-yl]ethynyl]phenoxy]hexyl prop-2-enoate (CID 58721176) is 6-[4-[2-[5-[2-(3,4-dicyanophenyl)ethynyl]thiophen-2-yl]ethynyl]phenoxy]hexyl prop-2-enoate.

What is the SMILES notation for 6-[4-[2-[5-[2-(3,4-dicyanophenyl)ethynyl]thiophen-2-yl]ethynyl]phenoxy]hexyl prop-2-enoate?

The canonical SMILES for 6-[4-[2-[5-[2-(3,4-dicyanophenyl)ethynyl]thiophen-2-yl]ethynyl]phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(C#N)c(C#N)c3)s2)cc1.

What is the InChIKey of 6-[4-[2-[5-[2-(3,4-dicyanophenyl)ethynyl]thiophen-2-yl]ethynyl]phenoxy]hexyl prop-2-enoate?

The InChIKey is NKAYFCWOGSVUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O3S/c1-2-31(34)36-20-6-4-3-5-19-35-28-13-8-24(9-14-28)10-15-29-17-18-30(37-29)16-11-25-7-12-26(22-32)27(21-25)23-33/h2,7-9,12-14,17-18,21H,1,3-6,19-20H2.

What are the key properties of 6-[4-[2-[5-[2-(3,4-dicyanophenyl)ethynyl]thiophen-2-yl]ethynyl]phenoxy]hexyl prop-2-enoate?

6-[4-[2-[5-[2-(3,4-dicyanophenyl)ethynyl]thiophen-2-yl]ethynyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 504.61 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[5-[2-(3,4-dicyanophenyl)ethynyl]thiophen-2-yl]ethynyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 58721176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).