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

C94H112F2N2O4S4 — CID 163404650

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

5,10-bis[bis(4-hexoxyphenyl)methyl]-3,8-difluoro-2,7-bis[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole (PubChem CID 163404650) has the molecular formula C94H112F2N2O4S4 and a molecular weight of 1500.20 g/mol. Its IUPAC name is 5,10-bis[bis(4-hexoxyphenyl)methyl]-3,8-difluoro-2,7-bis[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole.

Molecular Properties

• Compound Name: 5,10-bis[bis(4-hexoxyphenyl)methyl]-3,8-difluoro-2,7-bis[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole
• PubChem CID: 163404650
• Molecular Formula: C94H112F2N2O4S4
• Molecular Weight: 1500.20 g/mol
• Exact Mass: 1498.75
• IUPAC Name: 5,10-bis[bis(4-hexoxyphenyl)methyl]-3,8-difluoro-2,7-bis[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole
• SMILES: CCCCCCOc1ccc(C(c2ccc(OCCCCCC)cc2)n2c3cc(-c4cc(CCCCCC)c(-c5ccc(C)s5)s4)c(F)cc3c3c2c2cc(F)c(-c4cc(CCCCCC)c(-c5ccc(C)s5)s4)cc2n3C(c2ccc(OCCCCCC)cc2)c2ccc(OCCCCCC)cc2)cc1
• InChI: InChI=1S/C94H112F2N2O4S4/c1-9-15-21-27-33-71-59-87(105-93(71)85-53-35-65(7)103-85)77-63-83-79(61-81(77)95)91-92(97(83)89(67-37-45-73(46-38-67)99-55-29-23-17-11-3)68-39-47-74(48-40-68)100-56-30-24-18-12-4)80-62-82(96)78(88-60-72(34-28-22-16-10-2)94(106-88)86-54-36-66(8)104-86)64-84(80)98(91)90(69-41-49-75(50-42-69)101-57-31-25-19-13-5)70-43-51-76(52-44-70)102-58-32-26-20-14-6/h35-54,59-64,89-90H,9-34,55-58H2,1-8H3
• InChIKey: JWKPSGOJCWEFJL-UHFFFAOYSA-N
• XLogP: 29.92
• TPSA: 46.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 44
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1500.20
LogP ≤ 5	29.92
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]-3,8-difluoro-2,7-bis[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole?

The IUPAC name of 5,10-bis[bis(4-hexoxyphenyl)methyl]-3,8-difluoro-2,7-bis[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole (CID 163404650) is 5,10-bis[bis(4-hexoxyphenyl)methyl]-3,8-difluoro-2,7-bis[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole.

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

The canonical SMILES for 5,10-bis[bis(4-hexoxyphenyl)methyl]-3,8-difluoro-2,7-bis[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole is CCCCCCOc1ccc(C(c2ccc(OCCCCCC)cc2)n2c3cc(-c4cc(CCCCCC)c(-c5ccc(C)s5)s4)c(F)cc3c3c2c2cc(F)c(-c4cc(CCCCCC)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]-3,8-difluoro-2,7-bis[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole?

The InChIKey is JWKPSGOJCWEFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H112F2N2O4S4/c1-9-15-21-27-33-71-59-87(105-93(71)85-53-35-65(7)103-85)77-63-83-79(61-81(77)95)91-92(97(83)89(67-37-45-73(46-38-67)99-55-29-23-17-11-3)68-39-47-74(48-40-68)100-56-30-24-18-12-4)80-62-82(96)78(88-60-72(34-28-22-16-10-2)94(106-88)86-54-36-66(8)104-86)64-84(80)98(91)90(69-41-49-75(50-42-69)101-57-31-25-19-13-5)70-43-51-76(52-44-70)102-58-32-26-20-14-6/h35-54,59-64,89-90H,9-34,55-58H2,1-8H3.

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

5,10-bis[bis(4-hexoxyphenyl)methyl]-3,8-difluoro-2,7-bis[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole has a molecular weight of 1500.20 g/mol, XLogP of 29.92, 44 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]-3,8-difluoro-2,7-bis[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole is sourced from PubChem (CID 163404650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).