3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole

C52H60F2N2O4S4 — CID 153408888

About 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole

3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole (PubChem CID 153408888) has the molecular formula C52H60F2N2O4S4 and a molecular weight of 943.33 g/mol. Its IUPAC name is 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole.

Molecular Properties

• Compound Name: 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole
• PubChem CID: 153408888
• Molecular Formula: C52H60F2N2O4S4
• Molecular Weight: 943.33 g/mol
• Exact Mass: 942.34
• IUPAC Name: 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole
• SMILES: CCCCCCc1ccc(-c2ccc(-c3cc4c(cc3F)c3c(c5cc(F)c(-c6ccc(-c7ccc(CCCCCC)s7)s6)cc5n3CCOCCOC)n4CCOCCOC)s2)s1
• InChI: InChI=1S/C52H60F2N2O4S4/c1-5-7-9-11-13-35-15-17-47(61-35)49-21-19-45(63-49)37-33-43-39(31-41(37)53)51-52(55(43)23-25-59-29-27-57-3)40-32-42(54)38(34-44(40)56(51)24-26-60-30-28-58-4)46-20-22-50(64-46)48-18-16-36(62-48)14-12-10-8-6-2/h15-22,31-34H,5-14,23-30H2,1-4H3
• InChIKey: FPJIQGFWJYLTTH-UHFFFAOYSA-N
• XLogP: 15.51
• TPSA: 46.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.33
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole?

The IUPAC name of 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole (CID 153408888) is 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole.

What is the SMILES notation for 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole?

The canonical SMILES for 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole is CCCCCCc1ccc(-c2ccc(-c3cc4c(cc3F)c3c(c5cc(F)c(-c6ccc(-c7ccc(CCCCCC)s7)s6)cc5n3CCOCCOC)n4CCOCCOC)s2)s1.

What is the InChIKey of 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole?

The InChIKey is FPJIQGFWJYLTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60F2N2O4S4/c1-5-7-9-11-13-35-15-17-47(61-35)49-21-19-45(63-49)37-33-43-39(31-41(37)53)51-52(55(43)23-25-59-29-27-57-3)40-32-42(54)38(34-44(40)56(51)24-26-60-30-28-58-4)46-20-22-50(64-46)48-18-16-36(62-48)14-12-10-8-6-2/h15-22,31-34H,5-14,23-30H2,1-4H3.

What are the key properties of 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole?

3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole has a molecular weight of 943.33 g/mol, XLogP of 15.51, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole is sourced from PubChem (CID 153408888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).