2,8-bis[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene

C66H84N6O2S7Se — CID 162473906

About 2,8-bis[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene

2,8-bis[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene (PubChem CID 162473906) has the molecular formula C66H84N6O2S7Se and a molecular weight of 1296.87 g/mol. Its IUPAC name is 2,8-bis[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene.

Molecular Properties

• Compound Name: 2,8-bis[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene
• PubChem CID: 162473906
• Molecular Formula: C66H84N6O2S7Se
• Molecular Weight: 1296.87 g/mol
• Exact Mass: 1296.39
• IUPAC Name: 2,8-bis[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene
• SMILES: CCCCCCOc1cc(-c2c3c(c(-c4cc(OCCCCCC)c(-c5cc6c(s5)c5sc(CCCCCC)cc5n6CCCCCC)s4)c4nsnc24)N=[Se]=N3)sc1-c1cc2c(s1)c1sc(CCCCCC)cc1n2CCCCCC
• InChI: InChI=1S/C66H84N6O2S7Se/c1-7-13-19-25-31-43-37-45-61(75-43)63-47(71(45)33-27-21-15-9-3)39-53(79-63)65-49(73-35-29-23-17-11-5)41-51(77-65)55-57-58(68-81-67-57)56(60-59(55)69-82-70-60)52-42-50(74-36-30-24-18-12-6)66(78-52)54-40-48-64(80-54)62-46(72(48)34-28-22-16-10-4)38-44(76-62)32-26-20-14-8-2/h37-42H,7-36H2,1-6H3
• InChIKey: RWYSREFUTVUOFP-UHFFFAOYSA-N
• XLogP: 24.62
• TPSA: 78.82 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.87
LogP ≤ 5	24.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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 2,8-bis[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene?

The IUPAC name of 2,8-bis[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene (CID 162473906) is 2,8-bis[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene.

What is the SMILES notation for 2,8-bis[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene?

The canonical SMILES for 2,8-bis[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene is CCCCCCOc1cc(-c2c3c(c(-c4cc(OCCCCCC)c(-c5cc6c(s5)c5sc(CCCCCC)cc5n6CCCCCC)s4)c4nsnc24)N=[Se]=N3)sc1-c1cc2c(s1)c1sc(CCCCCC)cc1n2CCCCCC.

What is the InChIKey of 2,8-bis[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene?

The InChIKey is RWYSREFUTVUOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H84N6O2S7Se/c1-7-13-19-25-31-43-37-45-61(75-43)63-47(71(45)33-27-21-15-9-3)39-53(79-63)65-49(73-35-29-23-17-11-5)41-51(77-65)55-57-58(68-81-67-57)56(60-59(55)69-82-70-60)52-42-50(74-36-30-24-18-12-6)66(78-52)54-40-48-64(80-54)62-46(72(48)34-28-22-16-10-4)38-44(76-62)32-26-20-14-8-2/h37-42H,7-36H2,1-6H3.

What are the key properties of 2,8-bis[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene?

2,8-bis[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene has a molecular weight of 1296.87 g/mol, XLogP of 24.62, 36 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-bis[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene is sourced from PubChem (CID 162473906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).