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

C60H76F2N2S4 — CID 163404685

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

3,8-difluoro-2,7-bis[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole (PubChem CID 163404685) has the molecular formula C60H76F2N2S4 and a molecular weight of 991.55 g/mol. Its IUPAC name is 3,8-difluoro-2,7-bis[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole.

Molecular Properties

• Compound Name: 3,8-difluoro-2,7-bis[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole
• PubChem CID: 163404685
• Molecular Formula: C60H76F2N2S4
• Molecular Weight: 991.55 g/mol
• Exact Mass: 990.49
• IUPAC Name: 3,8-difluoro-2,7-bis[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole
• SMILES: CCCCCCCCn1c2cc(-c3cc(CCCCCC)c(-c4ccc(C)s4)s3)c(F)cc2c2c1c1cc(F)c(-c3cc(CCCCCC)c(-c4ccc(C)s4)s3)cc1n2CCCCCCCC
• InChI: InChI=1S/C60H76F2N2S4/c1-7-11-15-19-21-25-33-63-51-39-45(55-35-43(27-23-17-13-9-3)59(67-55)53-31-29-41(5)65-53)49(61)37-47(51)58-57(63)48-38-50(62)46(40-52(48)64(58)34-26-22-20-16-12-8-2)56-36-44(28-24-18-14-10-4)60(68-56)54-32-30-42(6)66-54/h29-32,35-40H,7-28,33-34H2,1-6H3
• InChIKey: WQYBRLGGCKTYGL-UHFFFAOYSA-N
• XLogP: 21.52
• TPSA: 9.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.55
LogP ≤ 5	21.52
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[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole?

The IUPAC name of 3,8-difluoro-2,7-bis[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole (CID 163404685) is 3,8-difluoro-2,7-bis[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole.

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

The canonical SMILES for 3,8-difluoro-2,7-bis[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole is CCCCCCCCn1c2cc(-c3cc(CCCCCC)c(-c4ccc(C)s4)s3)c(F)cc2c2c1c1cc(F)c(-c3cc(CCCCCC)c(-c4ccc(C)s4)s3)cc1n2CCCCCCCC.

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

The InChIKey is WQYBRLGGCKTYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H76F2N2S4/c1-7-11-15-19-21-25-33-63-51-39-45(55-35-43(27-23-17-13-9-3)59(67-55)53-31-29-41(5)65-53)49(61)37-47(51)58-57(63)48-38-50(62)46(40-52(48)64(58)34-26-22-20-16-12-8-2)56-36-44(28-24-18-14-10-4)60(68-56)54-32-30-42(6)66-54/h29-32,35-40H,7-28,33-34H2,1-6H3.

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

3,8-difluoro-2,7-bis[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole has a molecular weight of 991.55 g/mol, XLogP of 21.52, 28 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[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole is sourced from PubChem (CID 163404685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).