4-(2-ethylhexyl)-10-[7-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C60H70N6S7 — CID 164934077

About 4-(2-ethylhexyl)-10-[7-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

4-(2-ethylhexyl)-10-[7-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 164934077) has the molecular formula C60H70N6S7 and a molecular weight of 1099.73 g/mol. Its IUPAC name is 4-(2-ethylhexyl)-10-[7-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

• Compound Name: 4-(2-ethylhexyl)-10-[7-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
• PubChem CID: 164934077
• Molecular Formula: C60H70N6S7
• Molecular Weight: 1099.73 g/mol
• Exact Mass: 1098.37
• IUPAC Name: 4-(2-ethylhexyl)-10-[7-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
• SMILES: CCCCCCn1c2cc(CC(CC)CCCC)sc2c2sc(-c3ccc(-c4ccc(-c5ccc(-c6cc7c(s6)c6sc(CC(CC)CCCC)cc6n7CCCCCC)c6nsnc56)s4)c4nsnc34)cc21
• InChI: InChI=1S/C60H70N6S7/c1-7-13-17-19-29-65-45-33-39(31-37(11-5)21-15-9-3)67-57(45)59-47(65)35-51(70-59)43-25-23-41(53-55(43)63-72-61-53)49-27-28-50(69-49)42-24-26-44(56-54(42)62-73-64-56)52-36-48-60(71-52)58-46(66(48)30-20-18-14-8-2)34-40(68-58)32-38(12-6)22-16-10-4/h23-28,33-38H,7-22,29-32H2,1-6H3
• InChIKey: IYCJPWJDTYDJCP-UHFFFAOYSA-N
• XLogP: 21.57
• TPSA: 61.42 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.73
LogP ≤ 5	21.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexyl)-10-[7-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?

The IUPAC name of 4-(2-ethylhexyl)-10-[7-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 164934077) is 4-(2-ethylhexyl)-10-[7-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

What is the SMILES notation for 4-(2-ethylhexyl)-10-[7-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?

The canonical SMILES for 4-(2-ethylhexyl)-10-[7-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCCCn1c2cc(CC(CC)CCCC)sc2c2sc(-c3ccc(-c4ccc(-c5ccc(-c6cc7c(s6)c6sc(CC(CC)CCCC)cc6n7CCCCCC)c6nsnc56)s4)c4nsnc34)cc21.

What is the InChIKey of 4-(2-ethylhexyl)-10-[7-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?

The InChIKey is IYCJPWJDTYDJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H70N6S7/c1-7-13-17-19-29-65-45-33-39(31-37(11-5)21-15-9-3)67-57(45)59-47(65)35-51(70-59)43-25-23-41(53-55(43)63-72-61-53)49-27-28-50(69-49)42-24-26-44(56-54(42)62-73-64-56)52-36-48-60(71-52)58-46(66(48)30-20-18-14-8-2)34-40(68-58)32-38(12-6)22-16-10-4/h23-28,33-38H,7-22,29-32H2,1-6H3.

What are the key properties of 4-(2-ethylhexyl)-10-[7-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?

4-(2-ethylhexyl)-10-[7-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 1099.73 g/mol, XLogP of 21.57, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-ethylhexyl)-10-[7-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 164934077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).