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)-3-hexoxythiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

C66H84N6O2S8 — CID 162473903

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)-3-hexoxythiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-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)-3-hexoxythiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (PubChem CID 162473903) has the molecular formula C66H84N6O2S8 and a molecular weight of 1249.97 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)-3-hexoxythiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-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)-3-hexoxythiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
• PubChem CID: 162473903
• Molecular Formula: C66H84N6O2S8
• Molecular Weight: 1249.97 g/mol
• Exact Mass: 1248.44
• 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)-3-hexoxythiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
• SMILES: CCCCCCOc1cc(-c2cc3c(s2)c2sc(CCCCCC)cc2n3CCCCCC)sc1-c1c2c(c(-c3sc(-c4cc5c(s4)c4sc(CCCCCC)cc4n5CCCCCC)cc3OCCCCCC)c3nsnc13)N=S=N2
• InChI: InChI=1S/C66H84N6O2S8/c1-7-13-19-25-31-43-37-45-61(75-43)63-47(71(45)33-27-21-15-9-3)39-51(77-63)53-41-49(73-35-29-23-17-11-5)65(79-53)55-57-59(69-81-67-57)56(60-58(55)68-82-70-60)66-50(74-36-30-24-18-12-6)42-54(80-66)52-40-48-64(78-52)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: QPSUMPDUEYTPFE-UHFFFAOYSA-N
• XLogP: 24.99
• 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	1249.97
LogP ≤ 5	24.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-3-hexoxythiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-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)-3-hexoxythiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (CID 162473903) 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)-3-hexoxythiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-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)-3-hexoxythiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-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)-3-hexoxythiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is CCCCCCOc1cc(-c2cc3c(s2)c2sc(CCCCCC)cc2n3CCCCCC)sc1-c1c2c(c(-c3sc(-c4cc5c(s4)c4sc(CCCCCC)cc4n5CCCCCC)cc3OCCCCCC)c3nsnc13)N=S=N2.

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)-3-hexoxythiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?

The InChIKey is QPSUMPDUEYTPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H84N6O2S8/c1-7-13-19-25-31-43-37-45-61(75-43)63-47(71(45)33-27-21-15-9-3)39-51(77-63)53-41-49(73-35-29-23-17-11-5)65(79-53)55-57-59(69-81-67-57)56(60-58(55)68-82-70-60)66-50(74-36-30-24-18-12-6)42-54(80-66)52-40-48-64(78-52)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)-3-hexoxythiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-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)-3-hexoxythiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene has a molecular weight of 1249.97 g/mol, XLogP of 24.99, 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)-3-hexoxythiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is sourced from PubChem (CID 162473903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).