3,8-difluoro-2,7-bis[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole

C64H84F2N2S4 — CID 163404669

About 3,8-difluoro-2,7-bis[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole

3,8-difluoro-2,7-bis[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole (PubChem CID 163404669) has the molecular formula C64H84F2N2S4 and a molecular weight of 1047.65 g/mol. Its IUPAC name is 3,8-difluoro-2,7-bis[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole.

Molecular Properties

• Compound Name: 3,8-difluoro-2,7-bis[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole
• PubChem CID: 163404669
• Molecular Formula: C64H84F2N2S4
• Molecular Weight: 1047.65 g/mol
• Exact Mass: 1046.55
• IUPAC Name: 3,8-difluoro-2,7-bis[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole
• SMILES: CCCCCCCCc1cc(-c2cc3c(cc2F)c2c(c4cc(F)c(-c5cc(CCCCCCCC)c(-c6ccc(C)s6)s5)cc4n2CCCCCCCC)n3CCCCCCCC)sc1-c1ccc(C)s1
• InChI: InChI=1S/C64H84F2N2S4/c1-7-11-15-19-23-27-31-47-39-59(71-63(47)57-35-33-45(5)69-57)49-43-55-51(41-53(49)65)61-62(67(55)37-29-25-21-17-13-9-3)52-42-54(66)50(44-56(52)68(61)38-30-26-22-18-14-10-4)60-40-48(32-28-24-20-16-12-8-2)64(72-60)58-36-34-46(6)70-58/h33-36,39-44H,7-32,37-38H2,1-6H3
• InChIKey: BMKMAPPDMAEETF-UHFFFAOYSA-N
• XLogP: 23.09
• TPSA: 9.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.65
LogP ≤ 5	23.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-methylthiophen-2-yl)-4-octylthiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole?

The IUPAC name of 3,8-difluoro-2,7-bis[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole (CID 163404669) is 3,8-difluoro-2,7-bis[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole.

What is the SMILES notation for 3,8-difluoro-2,7-bis[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole?

The canonical SMILES for 3,8-difluoro-2,7-bis[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole is CCCCCCCCc1cc(-c2cc3c(cc2F)c2c(c4cc(F)c(-c5cc(CCCCCCCC)c(-c6ccc(C)s6)s5)cc4n2CCCCCCCC)n3CCCCCCCC)sc1-c1ccc(C)s1.

What is the InChIKey of 3,8-difluoro-2,7-bis[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole?

The InChIKey is BMKMAPPDMAEETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H84F2N2S4/c1-7-11-15-19-23-27-31-47-39-59(71-63(47)57-35-33-45(5)69-57)49-43-55-51(41-53(49)65)61-62(67(55)37-29-25-21-17-13-9-3)52-42-54(66)50(44-56(52)68(61)38-30-26-22-18-14-10-4)60-40-48(32-28-24-20-16-12-8-2)64(72-60)58-36-34-46(6)70-58/h33-36,39-44H,7-32,37-38H2,1-6H3.

What are the key properties of 3,8-difluoro-2,7-bis[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole?

3,8-difluoro-2,7-bis[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole has a molecular weight of 1047.65 g/mol, XLogP of 23.09, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-difluoro-2,7-bis[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole is sourced from PubChem (CID 163404669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).