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

C58H72F2N2S4 — CID 153408881

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

5,10-bis(2-ethylhexyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole (PubChem CID 153408881) has the molecular formula C58H72F2N2S4 and a molecular weight of 963.49 g/mol. Its IUPAC name is 5,10-bis(2-ethylhexyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole.

Molecular Properties

• Compound Name: 5,10-bis(2-ethylhexyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole
• PubChem CID: 153408881
• Molecular Formula: C58H72F2N2S4
• Molecular Weight: 963.49 g/mol
• Exact Mass: 962.45
• IUPAC Name: 5,10-bis(2-ethylhexyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole
• SMILES: CCCCCCc1ccc(-c2ccc(-c3cc4c(cc3F)c3c(c5cc(F)c(-c6ccc(-c7ccc(CCCCCC)s7)s6)cc5n3CC(CC)CCCC)n4CC(CC)CCCC)s2)s1
• InChI: InChI=1S/C58H72F2N2S4/c1-7-13-17-19-23-41-25-27-53(63-41)55-31-29-51(65-55)43-35-49-45(33-47(43)59)57-58(61(49)37-39(11-5)21-15-9-3)46-34-48(60)44(36-50(46)62(57)38-40(12-6)22-16-10-4)52-30-32-56(66-52)54-28-26-42(64-54)24-20-18-14-8-2/h25-36,39-40H,7-24,37-38H2,1-6H3
• InChIKey: KGGJQJPUWUYNJY-UHFFFAOYSA-N
• XLogP: 20.62
• TPSA: 9.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.49
LogP ≤ 5	20.62
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 5,10-bis(2-ethylhexyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole?

The IUPAC name of 5,10-bis(2-ethylhexyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole (CID 153408881) is 5,10-bis(2-ethylhexyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole.

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

The canonical SMILES for 5,10-bis(2-ethylhexyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole is CCCCCCc1ccc(-c2ccc(-c3cc4c(cc3F)c3c(c5cc(F)c(-c6ccc(-c7ccc(CCCCCC)s7)s6)cc5n3CC(CC)CCCC)n4CC(CC)CCCC)s2)s1.

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

The InChIKey is KGGJQJPUWUYNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H72F2N2S4/c1-7-13-17-19-23-41-25-27-53(63-41)55-31-29-51(65-55)43-35-49-45(33-47(43)59)57-58(61(49)37-39(11-5)21-15-9-3)46-34-48(60)44(36-50(46)62(57)38-40(12-6)22-16-10-4)52-30-32-56(66-52)54-28-26-42(64-54)24-20-18-14-8-2/h25-36,39-40H,7-24,37-38H2,1-6H3.

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

5,10-bis(2-ethylhexyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole has a molecular weight of 963.49 g/mol, XLogP of 20.62, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10-bis(2-ethylhexyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole is sourced from PubChem (CID 153408881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).