N,N-dibutyl-2-[4-[10-[7-[5-(dibutylamino)thieno[3,2-b]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-5-amine

C54H61N9S8 — CID 164934099

About N,N-dibutyl-2-[4-[10-[7-[5-(dibutylamino)thieno[3,2-b]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-5-amine

N,N-dibutyl-2-[4-[10-[7-[5-(dibutylamino)thieno[3,2-b]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-5-amine (PubChem CID 164934099) has the molecular formula C54H61N9S8 and a molecular weight of 1092.68 g/mol. Its IUPAC name is N,N-dibutyl-2-[4-[10-[7-[5-(dibutylamino)thieno[3,2-b]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-5-amine.

Molecular Properties

• Compound Name: N,N-dibutyl-2-[4-[10-[7-[5-(dibutylamino)thieno[3,2-b]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-5-amine
• PubChem CID: 164934099
• Molecular Formula: C54H61N9S8
• Molecular Weight: 1092.68 g/mol
• Exact Mass: 1091.28
• IUPAC Name: N,N-dibutyl-2-[4-[10-[7-[5-(dibutylamino)thieno[3,2-b]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-5-amine
• SMILES: CCCCC(CC)Cn1c2cc(-c3ncc(-c4cc5sc(N(CCCC)CCCC)cc5s4)c4nsnc34)sc2c2sc(-c3ncc(-c4cc5sc(N(CCCC)CCCC)cc5s4)c4nsnc34)cc21
• InChI: InChI=1S/C54H61N9S8/c1-7-13-18-32(12-6)31-63-35-23-43(49-51-47(57-70-59-51)33(29-55-49)37-25-39-41(64-37)27-45(66-39)61(19-14-8-2)20-15-9-3)68-53(35)54-36(63)24-44(69-54)50-52-48(58-71-60-52)34(30-56-50)38-26-40-42(65-38)28-46(67-40)62(21-16-10-4)22-17-11-5/h23-30,32H,7-22,31H2,1-6H3
• InChIKey: JQPFBNOGDKYCJC-UHFFFAOYSA-N
• XLogP: 18.97
• TPSA: 88.75 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.68
LogP ≤ 5	18.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-[4-[10-[7-[5-(dibutylamino)thieno[3,2-b]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-5-amine?

The IUPAC name of N,N-dibutyl-2-[4-[10-[7-[5-(dibutylamino)thieno[3,2-b]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-5-amine (CID 164934099) is N,N-dibutyl-2-[4-[10-[7-[5-(dibutylamino)thieno[3,2-b]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-5-amine.

What is the SMILES notation for N,N-dibutyl-2-[4-[10-[7-[5-(dibutylamino)thieno[3,2-b]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-5-amine?

The canonical SMILES for N,N-dibutyl-2-[4-[10-[7-[5-(dibutylamino)thieno[3,2-b]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-5-amine is CCCCC(CC)Cn1c2cc(-c3ncc(-c4cc5sc(N(CCCC)CCCC)cc5s4)c4nsnc34)sc2c2sc(-c3ncc(-c4cc5sc(N(CCCC)CCCC)cc5s4)c4nsnc34)cc21.

What is the InChIKey of N,N-dibutyl-2-[4-[10-[7-[5-(dibutylamino)thieno[3,2-b]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-5-amine?

The InChIKey is JQPFBNOGDKYCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61N9S8/c1-7-13-18-32(12-6)31-63-35-23-43(49-51-47(57-70-59-51)33(29-55-49)37-25-39-41(64-37)27-45(66-39)61(19-14-8-2)20-15-9-3)68-53(35)54-36(63)24-44(69-54)50-52-48(58-71-60-52)34(30-56-50)38-26-40-42(65-38)28-46(67-40)62(21-16-10-4)22-17-11-5/h23-30,32H,7-22,31H2,1-6H3.

What are the key properties of N,N-dibutyl-2-[4-[10-[7-[5-(dibutylamino)thieno[3,2-b]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-5-amine?

N,N-dibutyl-2-[4-[10-[7-[5-(dibutylamino)thieno[3,2-b]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-5-amine has a molecular weight of 1092.68 g/mol, XLogP of 18.97, 24 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-2-[4-[10-[7-[5-(dibutylamino)thieno[3,2-b]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-5-amine is sourced from PubChem (CID 164934099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).