6-(5-dodecylthiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene

C34H34S3Se2 — CID 153495202

About 6-(5-dodecylthiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene

6-(5-dodecylthiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene (PubChem CID 153495202) has the molecular formula C34H34S3Se2 and a molecular weight of 696.77 g/mol. Its IUPAC name is 6-(5-dodecylthiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene.

Molecular Properties

• Compound Name: 6-(5-dodecylthiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
• PubChem CID: 153495202
• Molecular Formula: C34H34S3Se2
• Molecular Weight: 696.77 g/mol
• Exact Mass: 698.02
• IUPAC Name: 6-(5-dodecylthiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
• SMILES: CCCCCCCCCCCCc1ccc(-c2cc3cc4c(cc3[se]2)sc2c3cc5cc[se]c5cc3sc42)s1
• InChI: InChI=1S/C34H34S3Se2/c1-2-3-4-5-6-7-8-9-10-11-12-24-13-14-27(35-24)32-19-23-18-26-29(21-31(23)39-32)37-33-25-17-22-15-16-38-30(22)20-28(25)36-34(26)33/h13-21H,2-12H2,1H3
• InChIKey: KCYHNDWJUNNLRM-UHFFFAOYSA-N
• XLogP: 11.88
• TPSA: 0.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.77
LogP ≤ 5	11.88
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(5-dodecylthiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene?

The IUPAC name of 6-(5-dodecylthiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene (CID 153495202) is 6-(5-dodecylthiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene.

What is the SMILES notation for 6-(5-dodecylthiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene?

The canonical SMILES for 6-(5-dodecylthiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene is CCCCCCCCCCCCc1ccc(-c2cc3cc4c(cc3[se]2)sc2c3cc5cc[se]c5cc3sc42)s1.

What is the InChIKey of 6-(5-dodecylthiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene?

The InChIKey is KCYHNDWJUNNLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34S3Se2/c1-2-3-4-5-6-7-8-9-10-11-12-24-13-14-27(35-24)32-19-23-18-26-29(21-31(23)39-32)37-33-25-17-22-15-16-38-30(22)20-28(25)36-34(26)33/h13-21H,2-12H2,1H3.

What are the key properties of 6-(5-dodecylthiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene?

6-(5-dodecylthiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene has a molecular weight of 696.77 g/mol, XLogP of 11.88, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-dodecylthiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene is sourced from PubChem (CID 153495202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).