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

C98H120F2N2O4S4 — CID 163404691

About 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-(5-methylthiophen-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-methylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole (PubChem CID 163404691) has the molecular formula C98H120F2N2O4S4 and a molecular weight of 1556.31 g/mol. Its IUPAC name is 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-(5-methylthiophen-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-methylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole
• PubChem CID: 163404691
• Molecular Formula: C98H120F2N2O4S4
• Molecular Weight: 1556.31 g/mol
• Exact Mass: 1554.81
• IUPAC Name: 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-(5-methylthiophen-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(C)s5)s4)c(F)cc3c3c2c2cc(F)c(-c4cc(CC(CC)CCCC)c(-c5ccc(C)s5)s4)cc2n3C(c2ccc(OCCCCCC)cc2)c2ccc(OCCCCCC)cc2)cc1
• InChI: InChI=1S/C98H120F2N2O4S4/c1-11-19-25-29-55-103-77-45-37-71(38-46-77)93(72-39-47-78(48-40-72)104-56-30-26-20-12-2)101-87-65-81(91-61-75(59-69(17-7)33-23-15-5)97(109-91)89-53-35-67(9)107-89)85(99)63-83(87)96-95(101)84-64-86(100)82(92-62-76(60-70(18-8)34-24-16-6)98(110-92)90-54-36-68(10)108-90)66-88(84)102(96)94(73-41-49-79(50-42-73)105-57-31-27-21-13-3)74-43-51-80(52-44-74)106-58-32-28-22-14-4/h35-54,61-66,69-70,93-94H,11-34,55-60H2,1-10H3
• InChIKey: VGKARXYBSXEIKU-UHFFFAOYSA-N
• XLogP: 31.19
• TPSA: 46.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 46
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1556.31
LogP ≤ 5	31.19
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-methylthiophen-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-methylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole (CID 163404691) is 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-(5-methylthiophen-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-methylthiophen-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-methylthiophen-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(C)s5)s4)c(F)cc3c3c2c2cc(F)c(-c4cc(CC(CC)CCCC)c(-c5ccc(C)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-methylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole?

The InChIKey is VGKARXYBSXEIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H120F2N2O4S4/c1-11-19-25-29-55-103-77-45-37-71(38-46-77)93(72-39-47-78(48-40-72)104-56-30-26-20-12-2)101-87-65-81(91-61-75(59-69(17-7)33-23-15-5)97(109-91)89-53-35-67(9)107-89)85(99)63-83(87)96-95(101)84-64-86(100)82(92-62-76(60-70(18-8)34-24-16-6)98(110-92)90-54-36-68(10)108-90)66-88(84)102(96)94(73-41-49-79(50-42-73)105-57-31-27-21-13-3)74-43-51-80(52-44-74)106-58-32-28-22-14-4/h35-54,61-66,69-70,93-94H,11-34,55-60H2,1-10H3.

What are the key properties of 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-(5-methylthiophen-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-methylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole has a molecular weight of 1556.31 g/mol, XLogP of 31.19, 46 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-methylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole is sourced from PubChem (CID 163404691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).