7-[2-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)ethynyl]indolizine

C36H37NS2 — CID 118227931

About 7-[2-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)ethynyl]indolizine

7-[2-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)ethynyl]indolizine (PubChem CID 118227931) has the molecular formula C36H37NS2 and a molecular weight of 547.83 g/mol. Its IUPAC name is 7-[2-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)ethynyl]indolizine.

Molecular Properties

• Compound Name: 7-[2-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)ethynyl]indolizine
• PubChem CID: 118227931
• Molecular Formula: C36H37NS2
• Molecular Weight: 547.83 g/mol
• Exact Mass: 547.24
• IUPAC Name: 7-[2-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)ethynyl]indolizine
• SMILES: CCCCCCCCCCCCc1ccc2c(c1)sc1c3ccc(C#Cc4ccn5cccc5c4)cc3sc21
• InChI: InChI=1S/C36H37NS2/c1-2-3-4-5-6-7-8-9-10-11-13-27-17-19-31-33(25-27)38-36-32-20-18-28(26-34(32)39-35(31)36)15-16-29-21-23-37-22-12-14-30(37)24-29/h12,14,17-26H,2-11,13H2,1H3
• InChIKey: WNMYDWYEXAHKBM-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 4.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.83
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 7-[2-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)ethynyl]indolizine?

The IUPAC name of 7-[2-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)ethynyl]indolizine (CID 118227931) is 7-[2-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)ethynyl]indolizine.

What is the SMILES notation for 7-[2-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)ethynyl]indolizine?

The canonical SMILES for 7-[2-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)ethynyl]indolizine is CCCCCCCCCCCCc1ccc2c(c1)sc1c3ccc(C#Cc4ccn5cccc5c4)cc3sc21.

What is the InChIKey of 7-[2-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)ethynyl]indolizine?

The InChIKey is WNMYDWYEXAHKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37NS2/c1-2-3-4-5-6-7-8-9-10-11-13-27-17-19-31-33(25-27)38-36-32-20-18-28(26-34(32)39-35(31)36)15-16-29-21-23-37-22-12-14-30(37)24-29/h12,14,17-26H,2-11,13H2,1H3.

What are the key properties of 7-[2-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)ethynyl]indolizine?

7-[2-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)ethynyl]indolizine has a molecular weight of 547.83 g/mol, XLogP of 11.39, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)ethynyl]indolizine is sourced from PubChem (CID 118227931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).