3-dodecyl-2-[5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-iodothiophene

C40H57IS4 — CID 86090497

About 3-dodecyl-2-[5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-iodothiophene

3-dodecyl-2-[5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-iodothiophene (PubChem CID 86090497) has the molecular formula C40H57IS4 and a molecular weight of 793.07 g/mol. Its IUPAC name is 3-dodecyl-2-[5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-iodothiophene.

Molecular Properties

• Compound Name: 3-dodecyl-2-[5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-iodothiophene
• PubChem CID: 86090497
• Molecular Formula: C40H57IS4
• Molecular Weight: 793.07 g/mol
• Exact Mass: 792.24
• IUPAC Name: 3-dodecyl-2-[5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-iodothiophene
• SMILES: CCCCCCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sc(I)cc3CCCCCCCCCCCC)s2)s1
• InChI: InChI=1S/C40H57IS4/c1-3-5-7-9-11-13-15-17-19-21-23-32-29-30-42-39(32)36-27-25-34(43-36)35-26-28-37(44-35)40-33(31-38(41)45-40)24-22-20-18-16-14-12-10-8-6-4-2/h25-31H,3-24H2,1-2H3
• InChIKey: CSRQKQDPHKQKMS-UHFFFAOYSA-N
• XLogP: 16.47
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 25
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.07
LogP ≤ 5	16.47
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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-2-[5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-iodothiophene?

The IUPAC name of 3-dodecyl-2-[5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-iodothiophene (CID 86090497) is 3-dodecyl-2-[5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-iodothiophene.

What is the SMILES notation for 3-dodecyl-2-[5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-iodothiophene?

The canonical SMILES for 3-dodecyl-2-[5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-iodothiophene is CCCCCCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sc(I)cc3CCCCCCCCCCCC)s2)s1.

What is the InChIKey of 3-dodecyl-2-[5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-iodothiophene?

The InChIKey is CSRQKQDPHKQKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57IS4/c1-3-5-7-9-11-13-15-17-19-21-23-32-29-30-42-39(32)36-27-25-34(43-36)35-26-28-37(44-35)40-33(31-38(41)45-40)24-22-20-18-16-14-12-10-8-6-4-2/h25-31H,3-24H2,1-2H3.

What are the key properties of 3-dodecyl-2-[5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-iodothiophene?

3-dodecyl-2-[5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-iodothiophene has a molecular weight of 793.07 g/mol, XLogP of 16.47, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-dodecyl-2-[5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-iodothiophene is sourced from PubChem (CID 86090497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).