4,14-dibromo-8,10-bis(5-octylthiophen-2-yl)-3,9,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene

C36H40Br2S5 — CID 132597213

About 4,14-dibromo-8,10-bis(5-octylthiophen-2-yl)-3,9,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene

4,14-dibromo-8,10-bis(5-octylthiophen-2-yl)-3,9,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene (PubChem CID 132597213) has the molecular formula C36H40Br2S5 and a molecular weight of 792.86 g/mol. Its IUPAC name is 4,14-dibromo-8,10-bis(5-octylthiophen-2-yl)-3,9,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene.

Molecular Properties

• Compound Name: 4,14-dibromo-8,10-bis(5-octylthiophen-2-yl)-3,9,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene
• PubChem CID: 132597213
• Molecular Formula: C36H40Br2S5
• Molecular Weight: 792.86 g/mol
• Exact Mass: 790.01
• IUPAC Name: 4,14-dibromo-8,10-bis(5-octylthiophen-2-yl)-3,9,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene
• SMILES: CCCCCCCCc1ccc(-c2sc(-c3ccc(CCCCCCCC)s3)c3c4cc(Br)sc4c4sc(Br)cc4c23)s1
• InChI: InChI=1S/C36H40Br2S5/c1-3-5-7-9-11-13-15-23-17-19-27(39-23)35-31-25-21-29(37)41-33(25)34-26(22-30(38)42-34)32(31)36(43-35)28-20-18-24(40-28)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3
• InChIKey: DYEXXLHTRUBDJD-UHFFFAOYSA-N
• XLogP: 16.12
• TPSA: 0.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.86
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,14-dibromo-8,10-bis(5-octylthiophen-2-yl)-3,9,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene?

The IUPAC name of 4,14-dibromo-8,10-bis(5-octylthiophen-2-yl)-3,9,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene (CID 132597213) is 4,14-dibromo-8,10-bis(5-octylthiophen-2-yl)-3,9,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene.

What is the SMILES notation for 4,14-dibromo-8,10-bis(5-octylthiophen-2-yl)-3,9,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene?

The canonical SMILES for 4,14-dibromo-8,10-bis(5-octylthiophen-2-yl)-3,9,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene is CCCCCCCCc1ccc(-c2sc(-c3ccc(CCCCCCCC)s3)c3c4cc(Br)sc4c4sc(Br)cc4c23)s1.

What is the InChIKey of 4,14-dibromo-8,10-bis(5-octylthiophen-2-yl)-3,9,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene?

The InChIKey is DYEXXLHTRUBDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40Br2S5/c1-3-5-7-9-11-13-15-23-17-19-27(39-23)35-31-25-21-29(37)41-33(25)34-26(22-30(38)42-34)32(31)36(43-35)28-20-18-24(40-28)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3.

What are the key properties of 4,14-dibromo-8,10-bis(5-octylthiophen-2-yl)-3,9,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene?

4,14-dibromo-8,10-bis(5-octylthiophen-2-yl)-3,9,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene has a molecular weight of 792.86 g/mol, XLogP of 16.12, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,14-dibromo-8,10-bis(5-octylthiophen-2-yl)-3,9,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene is sourced from PubChem (CID 132597213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).