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

C56H68F2N2O6S4 — CID 153408883

About 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]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-(2-methoxyethoxy)ethoxy]ethyl]indolo[3,2-b]indole (PubChem CID 153408883) has the molecular formula C56H68F2N2O6S4 and a molecular weight of 1031.43 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-(2-methoxyethoxy)ethoxy]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-(2-methoxyethoxy)ethoxy]ethyl]indolo[3,2-b]indole
• PubChem CID: 153408883
• Molecular Formula: C56H68F2N2O6S4
• Molecular Weight: 1031.43 g/mol
• Exact Mass: 1030.39
• IUPAC Name: 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]indolo[3,2-b]indole
• SMILES: CCCCCCc1ccc(-c2ccc(-c3cc4c(cc3F)c3c(c5cc(F)c(-c6ccc(-c7ccc(CCCCCC)s7)s6)cc5n3CCOCCOCCOC)n4CCOCCOCCOC)s2)s1
• InChI: InChI=1S/C56H68F2N2O6S4/c1-5-7-9-11-13-39-15-17-51(67-39)53-21-19-49(69-53)41-37-47-43(35-45(41)57)55-56(59(47)23-25-63-31-33-65-29-27-61-3)44-36-46(58)42(38-48(44)60(55)24-26-64-32-34-66-30-28-62-4)50-20-22-54(70-50)52-18-16-40(68-52)14-12-10-8-6-2/h15-22,35-38H,5-14,23-34H2,1-4H3
• InChIKey: SUJJTHGYVCLMEJ-UHFFFAOYSA-N
• XLogP: 15.55
• TPSA: 65.24 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.43
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-(2-methoxyethoxy)ethoxy]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-(2-methoxyethoxy)ethoxy]ethyl]indolo[3,2-b]indole (CID 153408883) is 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]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-(2-methoxyethoxy)ethoxy]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-(2-methoxyethoxy)ethoxy]ethyl]indolo[3,2-b]indole is CCCCCCc1ccc(-c2ccc(-c3cc4c(cc3F)c3c(c5cc(F)c(-c6ccc(-c7ccc(CCCCCC)s7)s6)cc5n3CCOCCOCCOC)n4CCOCCOCCOC)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-(2-methoxyethoxy)ethoxy]ethyl]indolo[3,2-b]indole?

The InChIKey is SUJJTHGYVCLMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H68F2N2O6S4/c1-5-7-9-11-13-39-15-17-51(67-39)53-21-19-49(69-53)41-37-47-43(35-45(41)57)55-56(59(47)23-25-63-31-33-65-29-27-61-3)44-36-46(58)42(38-48(44)60(55)24-26-64-32-34-66-30-28-62-4)50-20-22-54(70-50)52-18-16-40(68-52)14-12-10-8-6-2/h15-22,35-38H,5-14,23-34H2,1-4H3.

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-(2-methoxyethoxy)ethoxy]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-(2-methoxyethoxy)ethoxy]ethyl]indolo[3,2-b]indole has a molecular weight of 1031.43 g/mol, XLogP of 15.55, 32 rotatable bonds, 0 hydrogen bond donors, and 12 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-(2-methoxyethoxy)ethoxy]ethyl]indolo[3,2-b]indole is sourced from PubChem (CID 153408883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).