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

C60H76F2N2O6S4 — CID 153408886

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

3,8-difluoro-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole (PubChem CID 153408886) has the molecular formula C60H76F2N2O6S4 and a molecular weight of 1087.54 g/mol. Its IUPAC name is 3,8-difluoro-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole.

Molecular Properties

• Compound Name: 3,8-difluoro-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole
• PubChem CID: 153408886
• Molecular Formula: C60H76F2N2O6S4
• Molecular Weight: 1087.54 g/mol
• Exact Mass: 1086.46
• IUPAC Name: 3,8-difluoro-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole
• SMILES: CCCCCCCCc1ccc(-c2ccc(-c3cc4c(cc3F)c3c(c5cc(F)c(-c6ccc(-c7ccc(CCCCCCCC)s7)s6)cc5n3CCOCCOCCOC)n4CCOCCOCCOC)s2)s1
• InChI: InChI=1S/C60H76F2N2O6S4/c1-5-7-9-11-13-15-17-43-19-21-55(71-43)57-25-23-53(73-57)45-41-51-47(39-49(45)61)59-60(63(51)27-29-67-35-37-69-33-31-65-3)48-40-50(62)46(42-52(48)64(59)28-30-68-36-38-70-34-32-66-4)54-24-26-58(74-54)56-22-20-44(72-56)18-16-14-12-10-8-6-2/h19-26,39-42H,5-18,27-38H2,1-4H3
• InChIKey: CYGIKRRGSXABPT-UHFFFAOYSA-N
• XLogP: 17.11
• TPSA: 65.24 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.54
LogP ≤ 5	17.11
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-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole?

The IUPAC name of 3,8-difluoro-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole (CID 153408886) is 3,8-difluoro-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole.

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

The canonical SMILES for 3,8-difluoro-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole is CCCCCCCCc1ccc(-c2ccc(-c3cc4c(cc3F)c3c(c5cc(F)c(-c6ccc(-c7ccc(CCCCCCCC)s7)s6)cc5n3CCOCCOCCOC)n4CCOCCOCCOC)s2)s1.

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

The InChIKey is CYGIKRRGSXABPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H76F2N2O6S4/c1-5-7-9-11-13-15-17-43-19-21-55(71-43)57-25-23-53(73-57)45-41-51-47(39-49(45)61)59-60(63(51)27-29-67-35-37-69-33-31-65-3)48-40-50(62)46(42-52(48)64(59)28-30-68-36-38-70-34-32-66-4)54-24-26-58(74-54)56-22-20-44(72-56)18-16-14-12-10-8-6-2/h19-26,39-42H,5-18,27-38H2,1-4H3.

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

3,8-difluoro-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole has a molecular weight of 1087.54 g/mol, XLogP of 17.11, 36 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-difluoro-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole is sourced from PubChem (CID 153408886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).