5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole

C108H140F2N2O4S4 — CID 163404687

About 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole

5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole (PubChem CID 163404687) has the molecular formula C108H140F2N2O4S4 and a molecular weight of 1696.58 g/mol. Its IUPAC name is 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole.

Molecular Properties

• Compound Name: 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole
• PubChem CID: 163404687
• Molecular Formula: C108H140F2N2O4S4
• Molecular Weight: 1696.58 g/mol
• Exact Mass: 1694.97
• IUPAC Name: 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole
• SMILES: CCCCCCOc1ccc(C(c2ccc(OCCCCCC)cc2)n2c3cc(-c4cc(CC(CC)CCCC)c(-c5ccc(CCCCCC)s5)s4)c(F)cc3c3c2c2cc(F)c(-c4cc(CC(CC)CCCC)c(-c5ccc(CCCCCC)s5)s4)cc2n3C(c2ccc(OCCCCCC)cc2)c2ccc(OCCCCCC)cc2)cc1
• InChI: InChI=1S/C108H140F2N2O4S4/c1-11-21-29-35-43-89-61-63-99(117-89)107-83(69-77(19-9)41-27-17-7)71-101(119-107)91-75-97-93(73-95(91)109)105-106(111(97)103(79-45-53-85(54-46-79)113-65-37-31-23-13-3)80-47-55-86(56-48-80)114-66-38-32-24-14-4)94-74-96(110)92(102-72-84(70-78(20-10)42-28-18-8)108(120-102)100-64-62-90(118-100)44-36-30-22-12-2)76-98(94)112(105)104(81-49-57-87(58-50-81)115-67-39-33-25-15-5)82-51-59-88(60-52-82)116-68-40-34-26-16-6/h45-64,71-78,103-104H,11-44,65-70H2,1-10H3
• InChIKey: PSSAXHGNKSDSNA-UHFFFAOYSA-N
• XLogP: 34.82
• TPSA: 46.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 56
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1696.58
LogP ≤ 5	34.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole?

The IUPAC name of 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole (CID 163404687) is 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole.

What is the SMILES notation for 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole?

The canonical SMILES for 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole is CCCCCCOc1ccc(C(c2ccc(OCCCCCC)cc2)n2c3cc(-c4cc(CC(CC)CCCC)c(-c5ccc(CCCCCC)s5)s4)c(F)cc3c3c2c2cc(F)c(-c4cc(CC(CC)CCCC)c(-c5ccc(CCCCCC)s5)s4)cc2n3C(c2ccc(OCCCCCC)cc2)c2ccc(OCCCCCC)cc2)cc1.

What is the InChIKey of 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole?

The InChIKey is PSSAXHGNKSDSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H140F2N2O4S4/c1-11-21-29-35-43-89-61-63-99(117-89)107-83(69-77(19-9)41-27-17-7)71-101(119-107)91-75-97-93(73-95(91)109)105-106(111(97)103(79-45-53-85(54-46-79)113-65-37-31-23-13-3)80-47-55-86(56-48-80)114-66-38-32-24-14-4)94-74-96(110)92(102-72-84(70-78(20-10)42-28-18-8)108(120-102)100-64-62-90(118-100)44-36-30-22-12-2)76-98(94)112(105)104(81-49-57-87(58-50-81)115-67-39-33-25-15-5)82-51-59-88(60-52-82)116-68-40-34-26-16-6/h45-64,71-78,103-104H,11-44,65-70H2,1-10H3.

What are the key properties of 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole?

5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole has a molecular weight of 1696.58 g/mol, XLogP of 34.82, 56 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole is sourced from PubChem (CID 163404687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).