4,7-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-5-N,5-N,6-N,6-N-tetramethyl-2,1,3-benzothiadiazole-5,6-diamine

C42H50N4S5 — CID 167359382

About 4,7-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-5-N,5-N,6-N,6-N-tetramethyl-2,1,3-benzothiadiazole-5,6-diamine

4,7-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-5-N,5-N,6-N,6-N-tetramethyl-2,1,3-benzothiadiazole-5,6-diamine (PubChem CID 167359382) has the molecular formula C42H50N4S5 and a molecular weight of 771.23 g/mol. Its IUPAC name is 4,7-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-5-N,5-N,6-N,6-N-tetramethyl-2,1,3-benzothiadiazole-5,6-diamine.

Molecular Properties

• Compound Name: 4,7-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-5-N,5-N,6-N,6-N-tetramethyl-2,1,3-benzothiadiazole-5,6-diamine
• PubChem CID: 167359382
• Molecular Formula: C42H50N4S5
• Molecular Weight: 771.23 g/mol
• Exact Mass: 770.26
• IUPAC Name: 4,7-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-5-N,5-N,6-N,6-N-tetramethyl-2,1,3-benzothiadiazole-5,6-diamine
• SMILES: CCCCC(CC)CC#Cc1cc2sc(-c3c(N(C)C)c(N(C)C)c(-c4cc5sc(C#CCC(CC)CCCC)cc5s4)c4nsnc34)cc2s1
• InChI: InChI=1S/C42H50N4S5/c1-9-13-17-27(11-3)19-15-21-29-23-31-33(47-29)25-35(49-31)37-39-40(44-51-43-39)38(42(46(7)8)41(37)45(5)6)36-26-34-32(50-36)24-30(48-34)22-16-20-28(12-4)18-14-10-2/h23-28H,9-14,17-20H2,1-8H3
• InChIKey: GOENLCALJOSHOI-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 32.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.23
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-5-N,5-N,6-N,6-N-tetramethyl-2,1,3-benzothiadiazole-5,6-diamine?

The IUPAC name of 4,7-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-5-N,5-N,6-N,6-N-tetramethyl-2,1,3-benzothiadiazole-5,6-diamine (CID 167359382) is 4,7-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-5-N,5-N,6-N,6-N-tetramethyl-2,1,3-benzothiadiazole-5,6-diamine.

What is the SMILES notation for 4,7-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-5-N,5-N,6-N,6-N-tetramethyl-2,1,3-benzothiadiazole-5,6-diamine?

The canonical SMILES for 4,7-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-5-N,5-N,6-N,6-N-tetramethyl-2,1,3-benzothiadiazole-5,6-diamine is CCCCC(CC)CC#Cc1cc2sc(-c3c(N(C)C)c(N(C)C)c(-c4cc5sc(C#CCC(CC)CCCC)cc5s4)c4nsnc34)cc2s1.

What is the InChIKey of 4,7-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-5-N,5-N,6-N,6-N-tetramethyl-2,1,3-benzothiadiazole-5,6-diamine?

The InChIKey is GOENLCALJOSHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N4S5/c1-9-13-17-27(11-3)19-15-21-29-23-31-33(47-29)25-35(49-31)37-39-40(44-51-43-39)38(42(46(7)8)41(37)45(5)6)36-26-34-32(50-36)24-30(48-34)22-16-20-28(12-4)18-14-10-2/h23-28H,9-14,17-20H2,1-8H3.

What are the key properties of 4,7-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-5-N,5-N,6-N,6-N-tetramethyl-2,1,3-benzothiadiazole-5,6-diamine?

4,7-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-5-N,5-N,6-N,6-N-tetramethyl-2,1,3-benzothiadiazole-5,6-diamine has a molecular weight of 771.23 g/mol, XLogP of 13.63, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-5-N,5-N,6-N,6-N-tetramethyl-2,1,3-benzothiadiazole-5,6-diamine is sourced from PubChem (CID 167359382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).